Gaussian 09 GINC-KIMIK2108 CBGUSER 000030172 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.18329999999992 0 1 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:35SiOONNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s2;s3;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6855.inp" -scrdir="/scratch/" chk=000030172.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030172 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 28 16 16 14 14 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 1 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 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 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 (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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 2 3 6 7 10 11 12 32 33 13 34 35 8 14 15 9 16 17 18 19 20 21 22 23 12 24 25 13 26 27 28 29 30 31 1.6786 1.6784 1.884 1.8841 1.4203 1.4204 1.4553 1.0191 1.0191 1.4552 1.0193 1.019 1.523 1.0959 1.096 1.5231 1.0958 1.096 1.0949 1.0954 1.0951 1.0951 1.0954 1.0951 1.5203 1.0978 1.0981 1.5204 1.0979 1.0981 1.0958 1.096 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 12 12 32 13 13 34 1 1 1 8 8 14 1 1 1 9 9 16 6 6 6 18 18 19 7 7 7 21 21 22 2 2 2 12 12 24 3 3 3 13 13 26 4 4 4 10 10 28 5 5 5 11 11 30 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 6 7 6 7 7 10 11 32 33 33 34 35 35 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 109.5952 110.5258 109.5947 109.5878 110.5295 106.9781 119.5302 119.5286 109.7525 109.412 106.2703 109.7519 109.4168 106.2692 115.6027 108.5696 108.3205 108.8364 108.7358 106.3924 115.6025 108.5842 108.2823 108.8529 108.7219 106.4157 110.0454 111.4756 111.5706 107.8555 107.7245 108.0154 110.0401 111.4607 111.5687 107.8637 107.7261 108.0288 108.7456 109.9914 110.1348 109.5565 109.7502 108.6524 108.7509 109.9691 110.1402 109.6045 109.72 108.6465 110.6725 109.779 110.0171 109.8404 109.9838 106.4594 110.6822 109.7783 110.0112 109.8427 109.9766 106.4607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 2 6 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 1 1 1 32 32 32 33 33 33 34 34 34 35 35 35 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 12 24 25 13 26 27 10 28 29 10 28 29 11 30 31 11 30 31 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 -60.8876 59.994 177.6555 -58.5577 179.9944 62.3349 59.2534 -178.154 -63.013 -179.8605 -57.268 57.873 -60.0035 62.5891 177.7301 -179.8532 -57.2277 57.9282 59.2539 -178.1206 -62.9647 -59.9967 62.6288 177.7847 -179.9967 -60.0221 59.7049 179.9997 -59.9773 59.7319 -60.7294 177.8586 61.0208 -176.9716 61.6165 -55.2213 -60.7091 177.8702 61.0347 -176.9523 61.6269 -55.2086 -178.6779 -59.0552 61.8024 58.8712 178.4939 -60.6485 -56.6328 62.9899 -176.1525 -178.6615 -59.0416 61.8216 58.8556 178.4755 -60.6613 -56.6774 62.9425 -176.1943 179.2613 -59.363 57.4915 59.0171 -179.6072 -62.7527 -60.2026 61.1731 178.0276 179.2656 -59.3516 57.5015 59.0167 -179.6006 -62.7474 -60.2068 61.176 178.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 8001 NPrTT= 38564 LenC2= 7384 LenP2D= 23220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.11D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00460 0.00461 0.00469 0.00497 0.00947 0.00961 0.00979 0.01387 0.01420 0.02301 0.02784 0.03233 0.03288 0.03715 0.03727 0.04489 0.04684 0.04891 0.05020 0.05406 0.05434 0.05474 0.05505 0.05509 0.05525 0.05525 0.05737 0.05752 0.06011 0.06073 0.06714 0.08286 0.08664 0.08955 0.09171 0.10023 0.11081 0.11276 0.11644 0.12384 0.12605 0.12706 0.13492 0.13626 0.14345 0.15350 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16024 0.16095 0.16180 0.16940 0.19772 0.20475 0.20629 0.21887 0.21890 0.21946 0.21979 0.22931 0.24826 0.25000 0.30075 0.30149 0.30335 0.30437 0.33896 0.33921 0.33924 0.33973 0.34107 0.34116 0.34129 0.34141 0.34150 0.34160 0.34180 0.34196 0.34216 0.34225 0.34231 0.34235 0.34244 0.35016 0.36744 0.37566 0.38606 0.39613 0.42403 0.43403 0.44465 0.44490 0.44511 0.46485 RFO step: Lambda=-7.17581925D-08. 1 2 3 0.00141321 0.00000106 0.00000000 0.00000205 0.00000183 0.00000183 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 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 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 3.28919 3.28914 3.59464 3.59469 2.76921 2.76918 2.78787 1.93344 1.93051 2.78792 1.93347 1.93055 2.93036 2.09253 2.09305 2.93036 2.09256 2.09303 2.08914 2.09005 2.09054 2.08915 2.09001 2.09053 2.90512 2.10328 2.09354 2.90507 2.10332 2.09351 2.08756 2.10489 2.08756 2.10492 1.92474 1.94725 1.81117 1.81132 1.94735 2.02452 2.17516 2.17518 2.00670 2.01316 1.96594 2.00650 2.01298 1.96577 1.97668 1.89444 1.88744 1.92870 1.92568 1.84571 1.97684 1.89429 1.88732 1.92858 1.92581 1.84582 1.94084 1.94370 1.94808 1.88030 1.87535 1.87206 1.94081 1.94367 1.94813 1.88040 1.87532 1.87199 1.88221 1.92328 1.94234 1.91923 1.91239 1.88460 1.88227 1.92329 1.94220 1.91919 1.91257 1.88454 1.91917 1.89942 2.00131 1.88804 1.88748 1.86484 1.91910 1.89939 2.00129 1.88810 1.88751 1.86488 -1.05431 0.94899 3.14117 -1.04735 -3.13502 0.95583 1.02576 -3.10866 -1.11406 3.09801 -1.03640 0.95819 -1.04293 1.10583 3.10043 3.09088 -1.04370 0.95088 1.01866 -3.11592 -1.12134 -1.05031 1.09830 3.09288 3.03079 -1.15734 0.93280 3.03108 -1.15706 0.93292 -1.29310 2.92491 0.83793 2.65709 0.59191 -1.49507 -1.29195 2.92604 0.83905 2.65892 0.59373 -1.49326 -3.10793 -1.01057 1.08123 1.04551 -3.14032 -1.04852 -0.98947 1.10789 -3.08350 -3.10768 -1.01023 1.08149 1.04593 -3.13981 -1.04808 -0.98918 1.10827 -3.08319 3.09574 -1.11525 0.89850 0.99813 3.07032 -1.19911 -1.07070 1.00149 3.01524 3.09581 -1.11522 0.89862 0.99817 3.07032 -1.19902 -1.07066 1.00149 3.01533 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00001 -0.00002 0.00007 0.00007 0.00003 -0.00004 -0.00002 0.00003 -0.00004 -0.00002 0.00004 -0.00005 -0.00005 0.00004 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00008 -0.00005 0.00000 -0.00008 -0.00005 -0.00003 -0.00009 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0.00011 0.00012 0.00010 -0.00008 -0.00007 -0.00008 -0.00014 -0.00010 -0.00010 -0.00017 -0.00014 -0.00014 -0.00023 -0.00019 -0.00019 -0.00012 -0.00008 -0.00008 -0.00014 -0.00011 -0.00011 -0.00020 -0.00017 -0.00017 -0.00016 -0.00015 0.00014 0.00015 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00012 -0.00003 -0.00002 0.00011 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00006 -0.00001 -0.00004 0.00006 0.00004 0.00001 0.00005 0.00001 -0.00009 0.00010 0.00003 0.00004 0.00010 -0.00017 0.00004 0.00004 0.00017 -0.00002 -0.00002 0.00018 -0.00002 0.00000 -0.00011 -0.00002 0.00007 0.00000 -0.00007 0.00015 -0.00010 -0.00001 0.00006 0.00001 -0.00008 0.00013 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 0.00004 -0.00007 -0.00004 0.00002 -0.00003 0.00012 -0.00001 -0.00008 -0.00001 0.00000 -0.00001 0.00011 -0.00002 -0.00006 0.00003 -0.00010 0.00010 0.00005 -0.00001 -0.00006 0.00004 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0.00013 -0.00056 -0.00047 -0.00039 -0.00049 -0.00039 -0.00032 -0.00059 -0.00049 -0.00042 -0.00057 -0.00047 -0.00041 -0.00053 -0.00043 -0.00038 -0.00063 -0.00053 -0.00048 3.28909 3.28905 3.59477 3.59483 2.76927 2.76924 2.78789 1.93342 1.93047 2.78794 1.93345 1.93051 2.93052 2.09244 2.09298 2.93051 2.09247 2.09297 2.08913 2.09002 2.09052 2.08914 2.08999 2.09051 2.90511 2.10316 2.09355 2.90506 2.10321 2.09352 2.08757 2.10480 2.08757 2.10483 1.92471 1.94745 1.81115 1.81132 1.94756 2.02418 2.17533 2.17534 2.00698 2.01326 1.96606 2.00677 2.01309 1.96592 1.97628 1.89449 1.88760 1.92869 1.92564 1.84601 1.97647 1.89434 1.88746 1.92859 1.92575 1.84609 1.94086 1.94368 1.94800 1.88032 1.87534 1.87214 1.94083 1.94365 1.94805 1.88041 1.87531 1.87208 1.88215 1.92323 1.94232 1.91926 1.91244 1.88464 1.88219 1.92326 1.94217 1.91926 1.91259 1.88457 1.91921 1.89945 2.00112 1.88810 1.88755 1.86485 1.91914 1.89944 2.00110 1.88813 1.88760 1.86487 -1.05310 0.95030 -3.14101 -1.04694 -3.13483 0.95631 1.02587 -3.10880 -1.11376 3.09818 -1.03649 0.95856 -1.04272 1.10580 3.10085 3.09166 -1.04313 0.95186 1.01939 -3.11539 -1.12040 -1.04949 1.09891 3.09390 3.02984 -1.15830 0.93184 3.03057 -1.15753 0.93245 -1.29510 2.92279 0.83591 2.65449 0.58919 -1.49769 -1.29398 2.92392 0.83703 2.65625 0.59097 -1.49592 -3.10783 -1.01045 1.08138 1.04583 -3.13998 -1.04814 -0.98948 1.10790 -3.08345 -3.10749 -1.01003 1.08174 1.04632 -3.13941 -1.04764 -0.98910 1.10836 -3.08305 3.09518 -1.11572 0.89811 0.99764 3.06993 -1.19943 -1.07129 1.00100 3.01482 3.09525 -1.11569 0.89821 0.99764 3.06989 -1.19940 -1.07129 1.00095 3.01485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.006628 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976217e-07 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 2 3 6 7 10 11 12 32 33 13 34 35 8 14 15 9 16 17 18 19 20 21 22 23 12 24 25 13 26 27 28 29 30 31 1.7406 1.7405 1.9022 1.9022 1.4654 1.4654 1.4753 1.0231 1.0216 1.4753 1.0231 1.0216 1.5507 1.1073 1.1076 1.5507 1.1073 1.1076 1.1055 1.106 1.1063 1.1055 1.106 1.1063 1.5373 1.113 1.1079 1.5373 1.113 1.1078 1.1047 1.1139 1.1047 1.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 12 12 32 13 13 34 1 1 1 8 8 14 1 1 1 9 9 16 6 6 6 18 18 19 7 7 7 21 21 22 2 2 2 12 12 24 3 3 3 13 13 26 4 4 4 10 10 28 5 5 5 11 11 30 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 6 7 6 7 7 10 11 32 33 33 34 35 35 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 110.2794 111.5691 103.7726 103.7811 111.575 115.9962 124.6275 124.6288 114.9757 115.3454 112.6403 114.9639 115.3354 112.6306 113.2552 108.5436 108.1426 110.5065 110.3336 105.7513 113.2646 108.5351 108.1356 110.4992 110.3406 105.7575 111.2019 111.3656 111.6167 107.7333 107.4497 107.261 111.2001 111.364 111.6198 107.7393 107.4479 107.2571 107.8427 110.1956 111.288 109.9636 109.5717 107.9797 107.8459 110.1965 111.2796 109.9613 109.5821 107.976 109.9604 108.8288 114.6666 108.1766 108.1449 106.8477 109.9564 108.8272 114.6656 108.18 108.1465 106.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 7 2 6 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 1 1 1 32 32 32 33 33 33 34 34 34 35 35 35 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 11 11 11 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 12 24 25 13 26 27 10 28 29 10 28 29 11 30 31 11 30 31 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 -60.4074 54.3731 -180.0241 -60.0087 -179.6233 54.7648 58.7719 -178.1128 -63.8311 177.5031 -59.3816 54.9001 -59.7557 63.3596 177.6413 177.0943 -59.7997 54.4812 58.3651 -178.5289 -64.248 -60.1783 62.9277 177.2087 173.6513 -66.3107 53.4457 173.6679 -66.2944 53.4525 -74.089 167.5848 48.01 152.2401 33.9139 -85.6609 -74.0231 167.6499 48.0743 152.3451 34.0181 -85.5575 -178.071 -57.9013 61.9496 59.9034 -179.9269 -60.0759 -56.6923 63.4775 -176.6716 -178.057 -57.8821 61.965 59.9273 -179.8978 -60.0507 -56.6756 63.4993 -176.6536 177.3729 -63.8994 51.4803 57.1886 175.9164 -68.704 -61.3466 57.3811 172.7608 177.3771 -63.8974 51.4873 57.1911 175.9166 -68.6987 -61.3445 57.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.18329999999992 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:35SiOONNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s2;s3;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678568 0.000000 1.678446 2.743086 0.000000 5.124355 3.678040 5.564662 0.000000 5.124416 5.542668 3.678226 7.370110 0.000000 1.884037 2.930001 2.913259 5.657241 6.591246 0.000000 1.884052 2.913491 2.929981 6.590605 5.681746 3.028576 0.000000 2.889477 3.457086 4.286139 5.949281 7.935603 1.523014 3.495891 0.000000 2.889538 4.286407 3.457149 7.934995 5.992629 3.495852 1.523077 4.043282 0.000000 2.680518 1.420345 3.283102 2.447716 5.842233 3.420012 4.257239 3.990711 5.524767 0.000000 2.680443 3.262101 1.420411 5.839380 2.447855 4.257526 3.442748 5.524997 4.026955 3.820702 0.000000 3.987243 2.390940 4.648759 1.455290 6.684776 4.783757 5.264528 5.049983 6.674426 1.520303 4.902610 0.000000 3.987263 4.637390 2.391113 6.705089 1.455232 5.264736 4.796400 6.674583 5.072250 4.919632 1.520354 6.004205 0.000000 2.462871 3.844006 3.101523 6.679655 6.661784 1.095927 3.216958 2.144395 3.175729 4.403994 4.467638 5.818843 5.293903 0.000000 2.459481 3.163137 3.102305 5.190051 6.667322 1.096030 3.974620 2.143177 4.489318 3.174754 4.467284 4.571947 5.295781 1.755082 0.000000 2.463021 3.101648 3.844000 6.649129 6.699539 3.217510 1.095834 3.176439 2.144593 4.457368 4.420932 5.287056 5.828795 3.539741 4.218266 0.000000 2.458926 3.102347 3.162146 6.678208 5.215219 3.974265 1.095976 4.489404 2.143013 4.476549 3.197858 5.301917 4.583861 4.217314 4.819775 1.755231 0.000000 3.846648 4.448338 5.070504 6.560531 8.748685 2.159093 4.486940 1.094946 4.814445 4.782652 6.392296 5.832963 7.421270 2.470429 2.454618 4.176727 5.519263 0.000000 3.105211 3.095908 4.603709 5.158761 8.149511 2.177376 3.854094 1.095382 4.720117 3.471082 5.727187 4.285425 6.961273 3.068788 2.517135 3.409908 4.698837 1.770388 0.000000 3.129708 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0.08942 -0.05593 -0.03108 -0.06993 0.01334 -0.10179 -0.14716 -0.48820 0.43301 0.07945 -0.01260 0.17091 -0.18811 -0.01861 -0.09695 0.00975 0.05524 -0.06041 -0.07516 0.05531 -0.04277 0.00149 0.00022 0.02748 0.02939 0.00501 -0.00017 0.03874 -0.07842 0.01362 0.00252 -0.01440 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74955 1.22054 0.89679 1.08315 0.83657 0.14069 1.97289 1.97476 1.97617 0.01181 0.01037 0.00998 0.39722 0.43129 0.44775 0.08048 0.11072 0.12770 1.13216 0.85971 0.91203 0.95397 1.16290 1.15152 1.17663 0.39851 0.38694 0.44876 1.13216 0.85971 0.91209 0.95362 1.16359 1.14916 1.17830 0.39938 0.38520 0.44978 1.15939 0.83103 0.84505 0.78519 1.02443 1.05584 0.98426 0.30125 0.32337 0.22167 1.15939 0.83103 0.84504 0.78518 1.02718 1.06002 0.97734 0.30518 0.33055 0.21066 1.17413 0.81434 0.69819 0.77508 0.89574 0.90588 0.93590 0.17816 0.20104 0.24499 1.17413 0.81434 0.69834 0.77411 0.89651 0.90519 0.93569 0.18038 0.19800 0.24439 1.17421 0.81437 0.72354 0.67457 0.89324 0.90150 0.92441 0.17357 0.18175 0.21416 1.17421 0.81437 0.72357 0.67438 0.89461 0.90025 0.92419 0.17582 0.18010 0.21372 1.17435 0.81420 0.74666 0.58360 0.88738 0.86025 0.86615 0.10380 0.08737 0.11655 1.17435 0.81419 0.74660 0.58362 0.88961 0.85714 0.86688 0.10358 0.08747 0.11592 1.17428 0.81423 0.73480 0.60274 0.88676 0.88118 0.88621 0.15387 0.15658 0.13659 1.17428 0.81423 0.73481 0.60252 0.88705 0.87946 0.88758 0.15317 0.15439 0.13929 0.51099 0.23938 0.51217 0.24734 0.51104 0.23984 0.51220 0.24811 0.51556 0.25879 0.51477 0.25838 0.51570 0.26254 0.51552 0.25910 0.51463 0.25775 0.51575 0.26287 0.52361 0.29665 0.51851 0.25045 0.52357 0.29736 0.51838 0.25016 0.51870 0.25080 0.52193 0.28282 0.51874 0.25081 0.52192 0.28308 0.51159 0.23979 0.51086 0.21960 0.51153 0.23980 0.51092 0.21960 0.0257 -1.9067 0.0436 1.9074 -67.3898 -96.8906 -90.6154 -0.0042 -0.6898 0.1526 17.5755 -11.9253 -5.6502 -0.0042 -0.6898 0.1526 -0.8282 -19.1873 -0.0386 0.5323 53.6815 0.6396 -0.4044 12.7429 0.6854 21.3843 -2006.6209 -2368.6549 -460.4986 -0.8033 42.3332 2.8134 2.6138 3.9728 -0.0639 -761.9963 -493.6014 -422.2056 1.9074 82.7211 -0.8821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.18329999999992 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:35SiOONNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s2;s3;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740565 0.000000 1.740540 2.856414 0.000000 5.296153 3.732680 5.795639 0.000000 5.296098 5.792455 3.732671 7.613237 0.000000 1.902200 3.013679 2.867964 5.903483 6.581106 0.000000 1.902231 2.867842 3.013790 6.581175 5.906857 3.226273 0.000000 2.890020 3.494056 4.275383 6.105154 8.004833 1.550679 3.702671 0.000000 2.890200 4.275197 3.490397 8.004767 6.103074 3.707072 1.550679 4.289392 0.000000 2.841776 1.465401 3.502216 2.467436 6.104373 3.578813 4.298890 4.046201 5.629854 0.000000 2.841758 3.498826 1.465386 6.103344 2.467377 4.298971 3.582289 5.629858 4.045367 4.110755 0.000000 4.113090 2.427199 4.808577 1.475276 6.887612 5.006759 5.198781 5.224033 6.668456 1.537323 5.111863 0.000000 4.113092 4.807339 2.427213 6.891188 1.475306 5.198559 5.008548 6.668635 5.220034 5.115400 1.537295 6.142906 0.000000 2.486818 3.936453 3.045554 6.950757 6.604831 1.107318 3.457208 2.198591 3.449090 4.590861 4.466817 6.045323 5.205235 0.000000 2.481374 3.249576 3.000655 5.500626 6.521465 1.107596 4.137502 2.196590 4.679994 3.351952 4.422617 4.845476 5.091950 1.766012 0.000000 2.486737 3.048936 3.936557 6.607310 6.955451 3.453590 1.107334 3.440259 2.198510 4.468116 4.595198 5.209385 6.047776 3.812660 4.431084 0.000000 2.481296 2.996840 3.253025 6.519042 5.509172 4.137272 1.107585 4.674454 2.196671 4.420863 3.359686 5.088475 4.852354 4.435170 4.926472 1.766088 0.000000 3.874984 4.500551 5.071467 6.747064 8.782910 2.206076 4.731258 1.105525 5.128873 4.850909 6.489798 6.036460 7.388140 2.556179 2.533630 4.470564 5.738720 0.000000 3.085015 3.087733 4.583747 5.253106 8.225628 2.208508 3.983640 1.106006 4.892812 3.444330 5.834612 4.424647 6.946970 3.123432 2.579281 3.591324 4.798041 1.786136 0.000000 3.124371 3.849533 4.636454 6.792362 8.317520 2.211868 3.315348 1.106264 3.758455 4.695387 5.897561 5.756175 7.051709 2.563888 3.123961 2.844400 4.339403 1.783111 1.781340 0.000000 3.875113 5.071098 4.497839 8.782668 6.746964 4.734767 2.206059 5.127126 1.105533 6.489628 4.851718 7.387848 6.033957 4.479113 5.743327 2.556204 2.533606 5.954776 5.685276 4.431550 0.000000 3.085040 4.581176 3.083303 8.223571 5.248294 3.990465 2.208472 4.895334 1.105984 5.833437 3.441140 6.943834 4.418479 3.602770 4.807021 3.123346 2.579486 5.690251 5.534810 4.549232 1.786192 0.000000 3.124773 4.638787 3.843621 8.319509 6.786840 3.320669 2.211905 3.760884 1.106260 5.898920 4.692109 7.054317 5.748611 2.853407 4.345726 2.563671 3.124033 4.435671 4.549818 3.167203 1.783094 1.781276 0.000000 3.162038 2.124220 3.982048 2.702972 6.905537 3.264829 4.726122 3.497153 5.965327 1.113006 4.863993 2.184154 5.779427 4.333823 2.878115 4.765587 5.069690 4.126946 2.800971 4.311089 6.871049 6.246354 6.033877 0.000000 3.084862 2.133903 3.149624 2.728057 5.325319 3.852693 4.710101 4.653447 5.897582 1.107852 3.604701 2.175258 4.350453 4.732263 3.428653 5.103685 4.771402 5.390639 4.230408 5.373067 6.818859 5.894491 6.202834 1.796484 0.000000 3.161928 3.976159 2.124236 6.901046 2.702882 4.728777 3.268124 5.965883 3.497614 4.861447 1.113029 5.772281 2.184118 4.769547 5.074150 4.337836 2.884734 6.872729 6.246067 6.032746 4.128845 2.799283 4.309846 5.635413 4.524611 0.000000 3.084757 3.145106 2.133774 5.321029 2.728111 4.707741 3.859162 5.896661 4.655682 3.601939 1.107837 4.344301 2.175356 5.100549 4.767834 4.740657 3.439688 6.817204 5.894537 6.202717 5.395228 4.229413 5.372945 4.523591 3.084090 1.796448 0.000000 4.312324 2.681867 4.785381 2.109204 6.332962 5.543635 5.198977 5.926909 6.664291 2.154818 4.766917 1.104690 5.797727 6.504683 5.458199 5.328418 4.860836 6.824713 5.228571 6.359503 7.312200 6.849852 7.208467 3.082643 2.467034 5.353763 3.844490 0.000000 4.294595 2.582819 5.323263 2.188309 7.665737 5.128972 5.085154 5.041800 6.607924 2.161150 5.716292 1.113858 6.901901 6.192950 5.144377 4.864946 5.006219 5.874359 4.135932 5.431001 7.227039 7.050100 6.964274 2.556768 3.080350 6.231822 5.006942 1.781648 0.000000 4.312479 4.786539 2.681925 6.340526 2.109208 5.196399 5.545802 6.664022 5.922803 4.773173 2.154837 5.801581 1.104689 5.319792 4.861214 6.507664 5.465779 7.311072 6.854283 7.205919 6.822231 5.222324 6.351357 5.363573 3.852699 3.082654 2.467212 5.538737 6.673888 0.000000 4.294621 5.322834 2.582935 7.671514 2.188337 5.086989 5.128076 6.608855 5.034669 5.721446 2.161160 6.903577 1.113874 4.862201 5.014508 6.191895 5.148339 7.228919 7.054182 6.960501 5.867939 4.127478 5.420018 6.241363 5.014401 2.556719 3.080442 6.671258 7.605879 1.781684 0.000000 5.631053 4.141286 6.277368 1.023131 8.400066 5.931288 6.968836 5.940206 8.370000 2.851020 6.774999 2.120820 7.562565 7.003815 5.472273 6.890656 7.042997 6.451061 5.017486 6.685507 9.170597 8.662068 8.564680 2.673840 3.248861 7.587130 6.090956 2.995382 2.501133 6.977302 8.255198 0.000000 6.124611 4.509304 6.542365 1.021582 7.974412 6.870331 7.296412 7.081556 8.750333 3.352945 6.670171 2.123767 7.414746 7.908015 6.488951 7.326215 7.110510 7.748559 6.214136 7.722324 9.475796 8.947623 9.143627 3.709917 3.515248 7.437052 5.782556 2.343569 2.718052 6.862462 8.278620 1.701506 0.000000 5.630257 6.272053 4.140779 8.397334 1.023147 6.970008 5.933277 8.369918 5.937524 6.774028 2.850298 7.556085 2.120726 6.891009 7.047307 7.006925 5.478755 9.171518 8.662751 8.561980 6.450077 5.012411 6.679897 7.589810 6.093834 2.672890 3.248081 6.966700 8.245950 2.995395 2.501304 9.190957 8.761191 0.000000 6.124912 6.540961 4.509450 7.977786 1.021603 7.295617 6.873837 8.750472 7.078653 6.673484 3.353185 7.414100 2.123698 7.321597 7.112357 7.913014 6.498110 9.475674 8.950901 9.141556 7.747650 6.208330 7.715422 7.443940 5.788845 3.709897 3.516132 6.857721 8.275841 2.343843 2.717354 8.767489 8.282852 1.701441 0.000000 0.5491341 0.4311450 0.2848472 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= 177 177 177 177 177 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 38564 LenC2= 7336 LenP2D= 22936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.20D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -866.145126652277 -866.259880901848 -0.114754249571 -866.581352692999 -0.321471791151 -866.584697894286 -0.003345201287 -866.590745115110 -0.006047220824 -866.590900009689 -0.000154894580 -866.590907778732 -0.000007769043 -866.591239906557 -0.000332127826 -866.591240452914 -0.000000546357 -866.591240452993 -0.000000000079 -866.591240518761 -0.000000065769 -866.591240520476 -0.000000001715 -866.591240520730 -0.000000000254 -866.591240520766 -0.000000000036 -866.591240520794 -0.000000000028 -866.591240521 15 8.637173152242e+02 -4.042913639591e+03 1.309475201637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 2818572288 MDV= 2679782218 LenX= 2679782218 LenY= 2679748653 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01154876e-02 -7.50171954e-01 1.71621071e-02 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 14 8 8 7 7 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 1 0.000411980 -0.052028556 -0.000091696 0.005041980 -0.000917662 0.026250003 -0.005373465 -0.001150418 -0.026177160 0.006530471 0.011044341 -0.008131928 -0.006385163 0.011151287 0.008180149 -0.004679890 0.009900696 -0.009344671 0.004401277 0.010054580 0.009354277 0.003584648 -0.001601984 0.003681608 -0.003615734 -0.001607333 -0.003631499 0.010345878 0.016422065 -0.000979067 -0.010440846 0.016400007 0.000850908 -0.002459539 -0.004082374 0.007663986 0.002178518 -0.004473119 -0.007619409 -0.006554860 -0.001365847 -0.004211840 0.001250682 0.003501828 -0.008673327 0.006618956 -0.001266500 0.004200950 -0.001408225 0.003473425 0.008740483 0.003518267 -0.004573463 -0.004101045 0.005490306 0.002179903 0.003721164 -0.000684876 -0.004788251 0.005290431 -0.003394202 -0.004623878 0.004025694 -0.005493423 0.002058557 -0.003678121 0.000777347 -0.004776727 -0.005292091 0.005612851 -0.003018402 -0.009177137 -0.001433397 0.006428922 -0.005112115 -0.005415801 -0.002774888 0.009394994 0.001540205 0.006413234 0.004918609 -0.005409023 0.002978194 0.002127154 0.000024306 -0.014431547 0.007789853 0.005387414 0.002942461 -0.002353544 -0.000120324 -0.014549833 -0.007413727 0.002964291 -0.003074764 -0.012068721 0.003597412 0.011482668 0.004123493 -0.002601821 -0.002726637 0.012132695 -0.003806201 0.011400013 -0.004389356 0.052028556 0.008868287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.614175526458 -866.614240825472 -0.000065299014 -866.614240254061 0.000000571410 -866.614269648756 -0.000029394695 -866.614269906044 -0.000000257287 -866.614270077448 -0.000000171404 -866.614270161400 -0.000000083952 -866.614270162155 -0.000000000755 -866.614270162254 -0.000000000098 -866.614270162256 -0.000000000002 -866.614270162259 -0.000000000003 -866.614270162 11 8.626263779189e+02 -3.995846454469e+03 1.286987870399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 2818572288 MDV= 2679782218 LenX= 2679782218 LenY= 2679748653 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= 16653 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 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 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 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 -65.478958 -18.735961 -18.735932 -13.967336 -13.967326 -9.929541 -9.929522 -9.910154 -9.910132 -9.886498 -9.886444 -9.879588 -9.879563 -5.096392 -3.509036 -3.507029 -3.504639 -0.896076 -0.880820 -0.789482 -0.788982 -0.683795 -0.671929 -0.641054 -0.635648 -0.558601 -0.548945 -0.530422 -0.529659 -0.460190 -0.444215 -0.442621 -0.424663 -0.401494 -0.397179 -0.396664 -0.381153 -0.378886 -0.365510 -0.364957 -0.364565 -0.344021 -0.343633 -0.320626 -0.319588 -0.306992 -0.305799 -0.301139 -0.300570 -0.293345 -0.263526 -0.252217 -0.220670 -0.213526 -0.208319 -0.169441 -0.169264 0.034632 0.041405 0.053732 0.069506 0.073504 0.082961 0.100758 0.121581 0.123044 0.127453 0.130053 0.131300 0.135926 0.141551 0.147324 0.156642 0.162770 0.165919 0.167558 0.171016 0.172277 0.176847 0.178831 0.179976 0.186592 0.189016 0.208037 0.211187 0.213524 0.221570 0.226463 0.236754 0.239589 0.249235 0.257107 0.271803 0.276504 0.280929 0.298465 0.304915 0.305414 0.308214 0.322040 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1.439900 1.326797 1.495102 1.497435 1.590567 1.242787 1.164119 1.498070 1.090010 1.031284 0.965131 1.270287 1.040689 1.030394 1.305363 1.639833 1.406613 1.309261 1.205884 1.284607 1.255438 1.183676 1.082772 1.137122 1.506055 1.517326 1.930987 2.021489 2.060884 2.127210 1.637006 1.641203 1.889238 1.678322 1.086365 1.177819 1.249494 1.194318 1.355562 1.075472 1.264182 1.129034 1.403104 1.249101 1.236845 1.270517 1.334488 1.950761 1.107079 1.059789 1.192893 1.213092 1.107654 1.360265 1.264315 1.234567 1.289641 1.283970 1.322143 1.308500 1.305504 1.547168 1.518659 1.496398 1.485602 1.470022 1.338810 1.277501 1.257654 1.297044 1.499712 1.442328 1.384998 1.244444 1.430630 1.661830 1.781686 1.678593 1.906680 1.861987 1.989132 1.902595 2.291034 2.117932 1.973330 2.326021 2.551762 2.278663 2.515211 2.347929 2.300455 2.121008 1.667451 1.858976 2.213741 2.230750 1.937522 2.037413 2.220254 2.287124 2.356720 2.594997 2.680067 2.766025 2.791415 3.003644 3.082884 3.092011 3.000846 3.261275 3.156834 3.003863 3.060079 2.823663 2.979890 2.719575 2.868271 2.753387 2.591980 2.589946 2.649179 2.647584 2.591561 2.584820 2.641111 2.794977 2.777664 2.652250 2.623345 2.689092 2.909666 2.898107 3.101077 3.135160 2.744188 2.847193 2.941523 3.076461 4.940295 5.194859 9.672384 9.716254 9.711005 22.213357 57.406762 57.407815 57.407806 57.409781 57.380516 57.379559 57.381264 57.380075 80.074039 80.074139 105.847632 105.845502 369.924911 8.626263779189D+02 PT1507.600S Mon May 1 21:33:55 2017 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 Si O O N N 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 H 1.521571 -0.583130 -0.582997 -0.531467 -0.531587 -0.823450 -0.821094 -0.675316 -0.675227 -0.240303 -0.239360 -0.427242 -0.426782 0.249635 0.240489 0.249118 0.239688 0.225649 0.226851 0.221753 0.225374 0.227619 0.221384 0.179741 0.231042 0.179075 0.231459 0.230501 0.195241 0.230454 0.195004 0.248619 0.269541 0.248664 0.269482 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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 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|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|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 -65.47896 -18.73596 -18.73593 -13.96734 -13.96733 -9.92954 -9.92952 -9.91015 -9.91013 -9.88650 -9.88644 -9.87959 -9.87956 -5.09639 -3.50904 -3.50703 -3.50464 -0.89608 -0.88082 -0.78948 -0.78898 -0.68380 -0.67193 -0.64105 -0.63565 -0.55860 -0.54895 -0.53042 -0.52966 -0.46019 -0.44422 -0.44262 -0.42466 -0.40149 -0.39718 -0.39666 -0.38115 -0.37889 -0.36551 -0.36496 -0.36457 -0.34402 -0.34363 -0.32063 -0.31959 -0.30699 -0.30580 -0.30114 -0.30057 -0.29334 -0.26353 -0.25222 -0.22067 -0.21353 -0.20832 -0.16944 -0.16926 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0.01681 0.04971 0.05507 -0.05436 0.04333 -0.03346 0.00256 -0.00042 -0.02218 0.02123 0.00057 -0.00214 0.05041 -0.05311 0.01286 -0.00132 -0.01069 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74957 1.22051 0.89724 1.08319 0.83761 0.18519 1.97008 1.97264 1.97697 0.01309 0.01155 0.00928 0.36884 0.40526 0.46416 0.08942 0.14102 0.12838 1.13226 0.85966 0.91723 0.95806 1.14340 1.13136 1.17091 0.41487 0.40517 0.47010 1.13226 0.85966 0.91722 0.95806 1.14108 1.13370 1.17092 0.41289 0.40729 0.47001 1.15925 0.83132 0.82645 0.75197 1.03924 0.96664 1.08275 0.33322 0.21377 0.38824 1.15925 0.83132 0.82649 0.75208 1.03893 0.96866 1.08092 0.33346 0.21605 0.38558 1.17419 0.81437 0.69799 0.78586 0.88099 0.89920 0.92696 0.16812 0.19591 0.25965 1.17419 0.81437 0.69799 0.78584 0.88113 0.89908 0.92692 0.16869 0.19534 0.25966 1.17426 0.81440 0.72162 0.68840 0.88018 0.89574 0.91971 0.16643 0.18404 0.22370 1.17426 0.81440 0.72163 0.68835 0.88053 0.89542 0.91967 0.16689 0.18363 0.22362 1.17447 0.81419 0.74941 0.58242 0.86607 0.83292 0.86679 0.10780 0.08567 0.11774 1.17447 0.81419 0.74939 0.58249 0.86456 0.83466 0.86658 0.10613 0.08739 0.11759 1.17435 0.81428 0.73394 0.61256 0.86732 0.87577 0.87771 0.14988 0.15394 0.13861 1.17435 0.81428 0.73394 0.61252 0.86604 0.87708 0.87767 0.14799 0.15584 0.13858 0.50589 0.24875 0.50595 0.24577 0.50591 0.24896 0.50593 0.24570 0.51130 0.26515 0.51038 0.26308 0.51109 0.27259 0.51130 0.26521 0.51038 0.26297 0.51109 0.27262 0.51638 0.30562 0.51432 0.26482 0.51637 0.30574 0.51431 0.26470 0.51503 0.26776 0.51321 0.28379 0.51504 0.26775 0.51321 0.28384 0.50296 0.23250 0.50228 0.21596 0.50297 0.23254 0.50229 0.21598 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 Si O O N N 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 H 1.476024 -0.603024 -0.603081 -0.592851 -0.592751 -0.803234 -0.803211 -0.668482 -0.668398 -0.197479 -0.197450 -0.398352 -0.398301 0.245359 0.248288 0.245129 0.248365 0.223549 0.226544 0.216316 0.223495 0.226653 0.216283 0.177997 0.220856 0.177886 0.220987 0.217211 0.203004 0.217213 0.202945 0.264537 0.281761 0.264488 0.281727 0.00000 1.57705269e-03 -1.09733775e-01 8.78421278e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0040 -0.2789 0.0022 0.2790 -71.2623 -85.0948 -91.1807 0.0554 -0.2704 0.0134 11.2503 -2.5822 -8.6681 0.0554 -0.2704 0.0134 -1.3533 47.3186 -0.0719 0.2459 64.0398 -0.0951 -0.2987 14.3354 0.2122 22.7462 -2201.8388 -2146.8088 -572.5572 -0.8059 -7.2680 0.7622 0.4997 -10.9647 -0.9007 -687.9282 -557.1938 -449.4799 -0.7743 87.5975 -0.5490 0 -866.6142702 2.959E-9 2.418E-5 8.3643016,-1.9198084,-6.4444932,0.0411731,-0.2010665,0.0099265 C01[X(C8H22N2O2Si1)] 0.0015771 -0.1097338 0.0008784 @ -0.000008842 0.000092055 0.000003055 0.000001270 -0.000076578 -0.000022483 0.000030216 -0.000038641 0.000010868 0.000016545 -0.000024834 0.000017687 -0.000016398 -0.000024375 -0.000019966 -0.000076024 -0.000001968 -0.000087714 0.000068452 -0.000001968 0.000084405 0.000039889 -0.000014649 0.000030172 -0.000035447 -0.000018261 -0.000029155 0.000010393 0.000037321 -0.000001066 -0.000028857 0.000015848 0.000009208 -0.000023757 -0.000013900 0.000002695 0.000018347 -0.000010809 0.000000054 0.000019961 0.000002437 0.000025214 0.000016292 -0.000006797 0.000023314 -0.000018495 0.000009793 -0.000019600 -0.000022632 -0.000006368 -0.000024696 -0.000000636 0.000001865 0.000003998 -0.000006973 -0.000002035 -0.000003991 -0.000007753 0.000002301 -0.000007144 -0.000001320 0.000003429 -0.000004899 0.000004428 0.000000035 0.000003140 0.000007054 0.000002468 0.000006920 -0.000014178 0.000011828 0.000019275 -0.000010190 -0.000004888 0.000000033 0.000017938 0.000014371 -0.000015561 0.000011847 -0.000001301 -0.000002448 0.000002496 0.000006056 0.000006445 -0.000002390 0.000011681 -0.000007597 0.000000954 0.000006565 -0.000007629 0.000002684 0.000014188 0.000005504 0.000005777 0.000010065 -0.000002078 -0.000007449 -0.000002944 -0.000004734 -0.000004164 0.000010151 0.000002910 0.000010962 -0.000002142 0.000005861 184.18329999999992 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:35SiOONNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s2;s3;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000030172 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C8H22N2O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.18329999999992 0 1 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:35SiOONNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s2;s3;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3956.inp" -scrdir="/scratch/" chk=000030172-Freq.chk nprocshared=8 mem=21GB #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 000030172 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 28 16 16 14 14 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 1 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 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 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 (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| 0.000120 0.000028 0.030159 0.011354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.6179562761 182 412 182 57 57 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 35 35 35 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 0 184.18329999999992 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:35SiOONNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s2;s3;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740565 0.000000 1.740539 2.856414 0.000000 5.296153 3.732680 5.795639 0.000000 5.296098 5.792455 3.732671 7.613237 0.000000 1.902201 3.013679 2.867964 5.903483 6.581106 0.000000 1.902230 2.867841 3.013790 6.581175 5.906857 3.226273 0.000000 2.890021 3.494055 4.275384 6.105154 8.004833 1.550679 3.702671 0.000000 2.890200 4.275197 3.490398 8.004767 6.103075 3.707073 1.550680 4.289393 0.000000 2.841776 1.465400 3.502216 2.467437 6.104372 3.578813 4.298889 4.046200 5.629854 0.000000 2.841757 3.498826 1.465386 6.103343 2.467377 4.298971 3.582289 5.629858 4.045368 4.110754 0.000000 4.113089 2.427199 4.808576 1.475277 6.887612 5.006759 5.198780 5.224032 6.668456 1.537324 5.111862 0.000000 4.113092 4.807339 2.427213 6.891188 1.475306 5.198559 5.008548 6.668635 5.220034 5.115399 1.537295 6.142906 0.000000 2.486818 3.936452 3.045554 6.950756 6.604830 1.107318 3.457208 2.198591 3.449090 4.590861 4.466817 6.045323 5.205235 0.000000 2.481375 3.249576 3.000655 5.500626 6.521465 1.107597 4.137502 2.196590 4.679995 3.351951 4.422617 4.845476 5.091950 1.766013 0.000000 2.486737 3.048936 3.936557 6.607310 6.955451 3.453591 1.107334 3.440259 2.198510 4.468116 4.595198 5.209385 6.047776 3.812660 4.431085 0.000000 2.481296 2.996839 3.253025 6.519042 5.509172 4.137272 1.107585 4.674454 2.196671 4.420863 3.359687 5.088474 4.852354 4.435169 4.926473 1.766087 0.000000 3.874984 4.500551 5.071467 6.747064 8.782910 2.206076 4.731258 1.105525 5.128873 4.850909 6.489798 6.036460 7.388140 2.556179 2.533630 4.470565 5.738720 0.000000 3.085015 3.087732 4.583747 5.253106 8.225628 2.208508 3.983639 1.106005 4.892812 3.444330 5.834612 4.424647 6.946970 3.123432 2.579282 3.591324 4.798040 1.786137 0.000000 3.124371 3.849532 4.636454 6.792361 8.317520 2.211868 3.315348 1.106264 3.758455 4.695386 5.897561 5.756174 7.051709 2.563888 3.123961 2.844400 4.339403 1.783111 1.781340 0.000000 3.875113 5.071098 4.497839 8.782668 6.746964 4.734767 2.206060 5.127126 1.105532 6.489627 4.851719 7.387847 6.033957 4.479112 5.743327 2.556204 2.533606 5.954776 5.685275 4.431550 0.000000 3.085039 4.581175 3.083303 8.223570 5.248293 3.990464 2.208472 4.895334 1.105984 5.833436 3.441140 6.943833 4.418478 3.602769 4.807022 3.123346 2.579486 5.690251 5.534810 4.549232 1.786192 0.000000 3.124773 4.638787 3.843621 8.319508 6.786839 3.320669 2.211905 3.760885 1.106260 5.898920 4.692109 7.054317 5.748611 2.853408 4.345726 2.563671 3.124033 4.435672 4.549818 3.167204 1.783093 1.781275 0.000000 3.162038 2.124220 3.982048 2.702972 6.905536 3.264830 4.726121 3.497153 5.965328 1.113006 4.863993 2.184154 5.779426 4.333822 2.878114 4.765588 5.069690 4.126947 2.800971 4.311089 6.871049 6.246354 6.033877 0.000000 3.084862 2.133903 3.149624 2.728056 5.325319 3.852693 4.710101 4.653447 5.897583 1.107852 3.604701 2.175258 4.350454 4.732262 3.428653 5.103685 4.771402 5.390639 4.230408 5.373066 6.818859 5.894491 6.202834 1.796483 0.000000 3.161928 3.976159 2.124236 6.901046 2.702883 4.728777 3.268124 5.965883 3.497613 4.861446 1.113030 5.772280 2.184118 4.769546 5.074151 4.337836 2.884734 6.872729 6.246066 6.032745 4.128845 2.799282 4.309845 5.635413 4.524611 0.000000 3.084757 3.145107 2.133774 5.321029 2.728110 4.707741 3.859162 5.896661 4.655683 3.601939 1.107836 4.344302 2.175356 5.100548 4.767835 4.740658 3.439688 6.817204 5.894537 6.202717 5.395229 4.229413 5.372945 4.523591 3.084091 1.796448 0.000000 4.312324 2.681868 4.785381 2.109203 6.332963 5.543636 5.198977 5.926909 6.664292 2.154818 4.766917 1.104690 5.797727 6.504682 5.458199 5.328419 4.860837 6.824714 5.228570 6.359503 7.312201 6.849852 7.208467 3.082643 2.467035 5.353763 3.844491 0.000000 4.294595 2.582819 5.323263 2.188309 7.665737 5.128973 5.085154 5.041800 6.607925 2.161151 5.716291 1.113857 6.901901 6.192950 5.144377 4.864947 5.006219 5.874359 4.135932 5.431000 7.227039 7.050100 6.964275 2.556768 3.080350 6.231821 5.006942 1.781647 0.000000 4.312479 4.786539 2.681925 6.340526 2.109208 5.196398 5.545802 6.664022 5.922803 4.773172 2.154837 5.801581 1.104689 5.319792 4.861214 6.507664 5.465779 7.311072 6.854283 7.205918 6.822231 5.222323 6.351357 5.363572 3.852699 3.082654 2.467212 5.538738 6.673888 0.000000 4.294621 5.322834 2.582936 7.671514 2.188336 5.086990 5.128076 6.608856 5.034669 5.721446 2.161160 6.903577 1.113873 4.862201 5.014509 6.191895 5.148339 7.228919 7.054182 6.960501 5.867939 4.127478 5.420018 6.241363 5.014402 2.556720 3.080442 6.671258 7.605879 1.781684 0.000000 5.631053 4.141286 6.277367 1.023132 8.400066 5.931288 6.968835 5.940206 8.370000 2.851020 6.774999 2.120820 7.562565 7.003814 5.472272 6.890656 7.042997 6.451061 5.017485 6.685506 9.170597 8.662068 8.564680 2.673840 3.248860 7.587130 6.090956 2.995382 2.501133 6.977301 8.255198 0.000000 6.124611 4.509304 6.542365 1.021581 7.974412 6.870331 7.296412 7.081555 8.750333 3.352946 6.670170 2.123767 7.414746 7.908014 6.488951 7.326216 7.110510 7.748559 6.214136 7.722324 9.475795 8.947622 9.143627 3.709917 3.515248 7.437052 5.782556 2.343568 2.718052 6.862462 8.278620 1.701507 0.000000 5.630256 6.272053 4.140779 8.397334 1.023148 6.970008 5.933277 8.369919 5.937524 6.774028 2.850298 7.556085 2.120727 6.891009 7.047307 7.006926 5.478755 9.171518 8.662751 8.561980 6.450077 5.012411 6.679896 7.589810 6.093835 2.672891 3.248081 6.966700 8.245950 2.995395 2.501304 9.190957 8.761191 0.000000 6.124911 6.540961 4.509450 7.977785 1.021603 7.295617 6.873837 8.750472 7.078654 6.673483 3.353185 7.414100 2.123698 7.321596 7.112357 7.913014 6.498111 9.475674 8.950901 9.141556 7.747651 6.208330 7.715422 7.443939 5.788844 3.709898 3.516132 6.857722 8.275841 2.343843 2.717354 8.767489 8.282852 1.701442 0.000000 C8H22N2O2Si 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 0 184.18329999999992 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:35SiOONNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s2;s3;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5491341 0.4311450 0.2848472 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= 8001 NPrTT= 38564 LenC2= 7336 LenP2D= 22936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.20D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 176 176 176 176 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -866.192683545990 -866.291281357675 -0.098597811685 -866.598863562862 -0.307582205187 -866.605178755902 -0.006315193039 -866.614015789773 -0.008837033871 -866.614247807499 -0.000232017726 -866.614255885599 -0.000008078100 -866.614266058092 -0.000010172493 -866.614266476942 -0.000000418849 -866.614266522650 -0.000000045708 -866.614266585155 -0.000000062505 -866.614266585977 -0.000000000822 -866.614266586219 -0.000000000243 -866.614266586256 -0.000000000036 -866.614266586 14 8.626263739992e+02 -3.995846446516e+03 1.286987849654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854531. IVT= 120848 IEndB= 120848 NGot= 2818572288 MDV= 2679781910 LenX= 2679781910 LenY= 2679748345 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743835. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.12D-15 1.00D-09 XBig12= 1.11D+02 2.22D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.12D-15 1.00D-09 XBig12= 6.94D+00 3.64D-01. 105 vectors produced by pass 2 Test12= 7.12D-15 1.00D-09 XBig12= 2.14D-02 1.30D-02. 105 vectors produced by pass 3 Test12= 7.12D-15 1.00D-09 XBig12= 3.62D-06 1.93D-04. 43 vectors produced by pass 4 Test12= 7.12D-15 1.00D-09 XBig12= 1.21D-10 1.02D-06. 3 vectors produced by pass 5 Test12= 7.12D-15 1.00D-09 XBig12= 6.40D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.659 0.010 140.253 7.388 -0.002 113.420 189.715 0.014 197.405 9.293 0.001 184.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1268S Mon May 1 21:36:50 2017 -65.47896 -18.73596 -18.73593 -13.96734 -13.96733 -9.92954 -9.92952 -9.91015 -9.91013 -9.88650 -9.88644 -9.87958 -9.87956 -5.09639 -3.50904 -3.50703 -3.50464 -0.89608 -0.88082 -0.78948 -0.78898 -0.68379 -0.67193 -0.64105 -0.63565 -0.55860 -0.54895 -0.53042 -0.52966 -0.46019 -0.44422 -0.44262 -0.42466 -0.40149 -0.39718 -0.39666 -0.38115 -0.37889 -0.36551 -0.36496 -0.36457 -0.34402 -0.34363 -0.32063 -0.31959 -0.30699 -0.30580 -0.30114 -0.30057 -0.29334 -0.26353 -0.25222 -0.22067 -0.21353 -0.20832 -0.16944 -0.16926 0.03463 0.04141 0.05373 0.06951 0.07350 0.08296 0.10076 0.12158 0.12305 0.12745 0.13005 0.13130 0.13593 0.14155 0.14732 0.15664 0.16277 0.16592 0.16756 0.17102 0.17228 0.17685 0.17883 0.17998 0.18659 0.18902 0.20804 0.21119 0.21352 0.22157 0.22646 0.23675 0.23959 0.24923 0.25711 0.27180 0.27651 0.28093 0.29847 0.30491 0.30541 0.30821 0.32204 0.32875 0.34542 0.35399 0.36062 0.37387 0.37588 0.37984 0.42449 0.42799 0.44187 0.45065 0.45276 0.47796 0.49372 0.51273 0.51309 0.52073 0.53298 0.55931 0.56329 0.57727 0.61169 0.62027 0.69607 0.70634 0.79084 0.81756 0.85067 0.86960 0.87764 0.90078 0.90613 0.90666 0.92212 0.94701 0.94923 0.95399 0.96318 0.97220 0.97596 1.00101 1.01028 1.03644 1.06738 1.06760 1.08182 1.09002 1.10547 1.10914 1.11889 1.12522 1.12969 1.14902 1.15839 1.16210 1.17498 1.19509 1.24656 1.25773 1.27955 1.32334 1.38183 1.39017 1.61857 1.72006 4.97928 5.08060 5.10401 5.63757 22.50447 22.51100 22.56606 22.57434 22.62439 22.63248 22.64070 22.65255 31.45763 31.45798 41.52807 41.56220 142.99425 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 Si O O N N 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 H 1.476009 -0.603016 -0.603073 -0.592842 -0.592747 -0.803223 -0.803200 -0.668493 -0.668400 -0.197480 -0.197459 -0.398367 -0.398304 0.245351 0.248279 0.245128 0.248364 0.223550 0.226541 0.216317 0.223495 0.226652 0.216284 0.177998 0.220859 0.177890 0.220992 0.217216 0.203009 0.217213 0.202948 0.264536 0.281758 0.264488 0.281727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O N N C C C C C C C C 1.476009 -0.603016 -0.603073 -0.046548 -0.046532 -0.309593 -0.309708 -0.002085 -0.001969 0.201377 0.201423 0.021858 0.021857 0.00000 1.04181316e-03 1.09758254e-01 -9.97237172e-04 1.37659434e+02 9.64803001e-03 1.40252870e+02 7.38831796e+00 -2.46104511e-03 1.13419572e+02 -5.8711 -0.0012 -0.0008 0.0012 6.5318 10.7718 18.3183 32.4315 46.3881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2184 31.9211 46.2866 48.9936 56.3261 57.8670 70.7131 73.3120 116.8521 122.8642 133.7806 153.4673 172.6081 177.6728 181.7360 209.4087 235.1731 251.8783 253.6696 259.3052 263.9203 377.5510 377.9554 410.3491 433.6077 564.0952 565.8329 585.8781 680.7623 704.8859 752.5237 765.2448 767.1766 798.0987 798.3487 950.7698 951.4602 970.1760 983.1296 992.4849 997.2947 1018.5987 1022.7684 1033.5334 1037.3031 1067.2135 1070.5679 1111.4671 1112.2836 1154.2967 1154.7412 1230.6141 1231.7446 1253.1403 1253.8088 1257.0806 1259.0414 1286.0666 1287.7339 1333.8734 1334.0626 1385.5590 1387.0872 1394.2184 1396.5469 1441.2689 1441.4929 1473.0123 1476.7601 1484.3737 1484.7855 1485.3414 1486.7213 1487.8343 1489.2588 1641.3383 1641.4929 2922.0711 2922.2333 2931.3327 2931.4870 2975.5515 2975.6273 2991.7695 2991.8261 3012.2903 3014.0660 3040.6967 3041.8559 3055.8743 3056.4177 3067.7179 3068.0819 3072.3978 3073.7812 3485.2195 3485.4341 3614.1159 3614.3514 4.2680 2.6819 1.8794 2.6048 2.0113 2.9358 4.1775 2.3476 2.7619 2.4457 2.3168 2.2702 1.8321 1.2849 1.1427 1.2616 1.8801 2.4135 2.6480 3.7568 3.6582 4.2209 3.5163 4.2429 4.7150 1.3216 1.3064 3.7500 1.8021 2.3372 2.6274 1.9937 4.8115 1.1012 1.1013 1.5208 1.5137 1.2349 1.2634 1.4002 1.5107 3.1304 3.0425 3.3122 3.2011 3.7968 4.2514 2.7471 2.7568 1.2801 1.2817 1.2473 1.2452 1.3171 1.3049 1.4495 1.4311 1.0894 1.0882 1.2537 1.2520 1.4377 1.4281 1.1883 1.1856 1.0792 1.0751 1.0732 1.0717 1.0502 1.0426 1.0555 1.0416 1.0835 1.0806 1.0950 1.0950 1.0702 1.0702 1.0622 1.0621 1.0351 1.0351 1.0600 1.0598 1.0965 1.0968 1.0994 1.0989 1.0953 1.0958 1.0998 1.0999 1.0998 1.0996 1.0452 1.0452 1.0984 1.0985 0.0008 0.0016 0.0024 0.0037 0.0038 0.0058 0.0123 0.0074 0.0222 0.0218 0.0244 0.0315 0.0322 0.0239 0.0222 0.0326 0.0613 0.0902 0.1004 0.1488 0.1501 0.3545 0.2960 0.4209 0.5223 0.2478 0.2464 0.7584 0.4921 0.6842 0.8766 0.6879 1.6685 0.4133 0.4136 0.8100 0.8074 0.6848 0.7195 0.8126 0.8853 1.9136 1.8751 2.0846 2.0293 2.5478 2.8708 1.9995 2.0095 1.0049 1.0070 1.1129 1.1130 1.2186 1.2086 1.3496 1.3366 1.0616 1.0632 1.3142 1.3128 1.6262 1.6189 1.3609 1.3623 1.3208 1.3162 1.3720 1.3770 1.3634 1.3542 1.3720 1.3565 1.4132 1.4121 1.7380 1.7384 5.3840 5.3846 5.3776 5.3777 5.3996 5.3998 5.5901 5.5890 5.8621 5.8705 5.9888 5.9908 6.0265 6.0313 6.0979 6.1003 6.1165 6.1212 7.4799 7.4808 8.4534 8.4546 0.9576 1.4696 0.0982 0.0229 0.9236 0.1544 1.5456 1.2523 2.6804 0.3822 0.6338 5.5341 2.0664 17.9469 81.0283 1.8779 16.2153 21.2247 14.3165 0.8606 1.7229 1.3899 6.3718 32.3451 10.8266 145.2689 360.4470 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