Gaussian 09 GINC-KIMIK2078 CBGUSER 000269923 EM64L-G09RevD.01 17-Mar-2018 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 172.21389999999997 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4833.inp" -scrdir="/scratch/" chk=000269923.chk nprocshared=4 mem=3GB #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 000269923 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 28 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 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 R40 1 1 1 1 2 2 2 3 3 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 12 13 13 13 2 3 4 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 35 36 37 38 39 40 41 1.8827 1.878 1.8827 1.4709 1.5314 1.1148 1.1125 1.5298 1.1155 1.1155 1.5314 1.1125 1.1148 1.5394 1.1093 1.1093 1.5395 1.1091 1.1091 1.5394 1.1093 1.1093 1.5272 1.107 1.107 1.5272 1.107 1.107 1.5272 1.107 1.107 1.0958 1.0955 1.0959 1.0958 1.0955 1.0958 1.0959 1.0955 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 15 1 1 1 6 6 17 1 1 1 7 7 19 2 2 2 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 13 13 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 4 14 4 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.7619 107.3113 108.7491 112.7639 106.3965 108.7491 114.891 107.587 108.8786 109.9709 109.8144 105.2362 116.2795 107.3497 107.3484 110.0145 110.0147 105.2231 114.8926 108.8791 107.5845 109.8143 109.9711 105.2363 111.1863 110.727 110.4757 109.1512 109.172 105.9796 111.2535 110.534 110.5344 109.1954 109.1958 105.9772 111.1866 110.475 110.7273 109.1721 109.1516 105.9791 111.7279 109.7968 109.7829 109.7716 109.7817 105.8085 111.7387 109.7878 109.7884 109.7779 109.7775 105.798 111.7279 109.7828 109.797 109.7821 109.7712 105.8085 111.5834 111.2002 111.58 107.4399 107.3739 107.4374 111.5744 111.203 111.5749 107.4442 107.3754 107.4439 111.5794 111.2002 111.584 107.4379 107.3739 107.4395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 3 4 4 4 14 14 14 2 2 2 4 4 4 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -54.2633 -177.0866 69.3509 -179.0343 58.1423 -55.4201 63.4922 -59.3311 -172.8936 -60.8857 175.4607 62.7672 60.851 -62.8026 -175.4961 179.9832 56.3296 -56.3639 178.9753 55.3597 -58.2018 54.2055 -69.4101 177.0283 -63.5512 172.8332 59.2716 -176.7182 -55.1938 61.903 -55.1831 66.3413 -176.562 60.1666 -178.309 -61.2122 -179.9984 -58.5047 58.507 -57.7347 63.7591 -179.2293 57.7394 179.2331 -63.7552 176.7126 -61.9087 55.1873 -60.1704 61.2083 178.3043 55.1795 176.5583 -66.3458 -179.569 58.3942 -57.529 57.991 -64.0457 -179.9689 -57.431 -179.4677 64.609 -179.9841 57.9701 -57.9384 57.7446 -64.3012 179.7903 -57.712 -179.7577 64.3337 179.5857 57.5454 -58.3779 57.4482 -64.5922 179.4846 -57.9736 179.9861 64.0629 60.0913 -179.9653 -60.0275 -177.8574 -57.9141 62.0238 -61.9494 57.9939 177.9318 60.0802 -179.9753 -60.0308 -177.8683 -57.9238 62.0207 -61.9717 57.9728 177.9173 60.0759 -179.9861 -60.0429 -177.8834 -57.9453 61.9978 -61.9754 57.9626 177.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 9591 NPrTT= 45506 LenC2= 8612 LenP2D= 26508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.23D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00241 0.00245 0.00266 0.00345 0.00355 0.00371 0.00405 0.00406 0.00407 0.00900 0.01039 0.03411 0.03422 0.03435 0.03452 0.03463 0.03500 0.03601 0.03610 0.03628 0.04061 0.04422 0.04762 0.04768 0.04777 0.04791 0.04792 0.04868 0.04983 0.05008 0.05273 0.05301 0.05483 0.05484 0.05487 0.05553 0.05555 0.05581 0.06947 0.08378 0.08388 0.08404 0.08416 0.08424 0.08478 0.08780 0.08821 0.10785 0.12243 0.12249 0.12250 0.12262 0.12284 0.12333 0.12453 0.12493 0.12512 0.15686 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16037 0.16243 0.16892 0.18159 0.19395 0.20550 0.20670 0.20943 0.21897 0.21903 0.21903 0.21909 0.21925 0.21975 0.22072 0.23620 0.28563 0.28569 0.28891 0.29291 0.29370 0.29467 0.29682 0.29690 0.31724 0.32028 0.32037 0.32094 0.32174 0.32332 0.32385 0.32673 0.32680 0.32687 0.32700 0.32710 0.32795 0.32917 0.32919 0.32920 0.32920 0.32931 0.33476 0.34145 0.34146 0.34147 0.34148 0.34161 0.34186 0.34188 0.34331 0.36014 RFO step: Lambda=-3.25324841D-08. 1 2 0.00165035 0.00000089 0.00000050 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.63766 3.63946 3.63763 2.87463 2.93038 2.09769 2.09816 2.93059 2.09697 2.09710 2.93043 2.09798 2.09777 2.92481 2.09761 2.09799 2.92492 2.09866 2.09800 2.92468 2.09800 2.09769 2.91823 2.09605 2.09626 2.91814 2.09598 2.09626 2.91832 2.09621 2.09608 2.09117 2.08945 2.09098 2.09107 2.08942 2.09130 2.09094 2.08945 2.09119 1.93448 1.93269 1.88866 1.93674 1.88217 1.88708 1.99427 1.88951 1.90265 1.91046 1.91339 1.84776 1.99612 1.89632 1.89459 1.91306 1.91171 1.84596 1.99267 1.90454 1.88873 1.91394 1.91013 1.84815 1.97621 1.91455 1.91684 1.90118 1.89828 1.85259 1.97484 1.91863 1.91655 1.89925 1.89804 1.85237 1.97678 1.91646 1.91426 1.89841 1.90094 1.85277 1.97172 1.90192 1.90249 1.91452 1.91453 1.85494 1.97268 1.90245 1.90072 1.91600 1.91391 1.85425 1.97133 1.90287 1.90204 1.91465 1.91429 1.85498 1.93733 1.94664 1.93697 1.88098 1.87790 1.88121 1.93604 1.94641 1.93864 1.88119 1.87800 1.88075 1.93669 1.94668 1.93733 1.88130 1.87801 1.88105 -1.01594 3.13365 1.13133 3.10991 0.97631 -1.02601 1.04452 -1.08908 -3.09140 -1.04536 3.09449 1.09491 1.10965 -1.03368 -3.03326 -3.10976 1.03009 -0.96949 -3.10753 1.02736 -0.97600 1.01961 -1.12868 -3.13204 -1.04118 3.09370 1.09035 -3.11448 -0.98674 1.04303 -0.99237 1.13537 -3.11804 1.02727 -3.12818 -1.09841 3.13905 -1.01686 1.01485 -1.00991 1.11737 -3.13411 1.00810 3.13537 -1.11610 3.10576 -1.05147 0.97814 -1.03424 1.09172 3.12133 0.98600 3.11196 -1.14162 -3.14052 1.01000 -1.00743 1.00746 -1.12520 3.14055 -1.00449 -3.13716 1.12860 -3.11677 1.03083 -0.98510 1.02832 -1.10727 -3.12320 -0.98221 -3.11780 1.14946 -3.14044 1.00950 -1.00825 1.00671 -1.12653 3.13890 -1.00539 -3.13864 1.12679 1.04511 -3.14025 -1.04238 -3.11249 -1.01466 1.08321 -1.08122 1.01660 3.11448 1.04485 -3.14128 -1.04301 -3.11033 -1.01328 1.08498 -1.07941 1.01765 3.11591 1.04303 3.14084 -1.04441 -3.11353 -1.01572 1.08222 -1.08227 1.01554 3.11348 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00070 0.00053 0.00046 0.00047 -0.00007 0.00005 0.00000 -0.00020 -0.00007 -0.00013 -0.00017 -0.00004 -0.00010 -0.00018 -0.00017 -0.00021 -0.00023 -0.00022 -0.00025 -0.00018 -0.00018 -0.00021 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00006 0.00002 0.00023 0.00012 0.00010 0.00010 -0.00001 -0.00003 0.00015 0.00004 0.00003 -0.00017 -0.00015 -0.00017 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00015 0.00018 0.00018 0.00016 0.00010 0.00009 0.00008 0.00015 0.00015 0.00014 -0.00027 -0.00023 -0.00028 -0.00014 -0.00009 -0.00014 -0.00023 -0.00018 -0.00023 -0.00010 -0.00010 -0.00010 -0.00006 -0.00007 -0.00006 -0.00014 -0.00014 -0.00014 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00004 -0.00005 -0.00005 0.00014 0.00014 0.00016 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 -0.00056 0.00017 0.00008 0.00002 0.00018 0.00009 -0.00018 -0.00019 -0.00002 0.00018 0.00013 -0.00016 -0.00009 0.00001 0.00004 0.00008 0.00014 0.00018 -0.00027 -0.00016 0.00012 0.00003 0.00009 0.00007 -0.00006 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00006 -0.00002 0.00000 0.00002 0.00002 0.00005 0.00003 -0.00007 0.00000 0.00001 -0.00002 -0.00003 0.00009 0.00003 0.00001 -0.00009 0.00000 -0.00003 0.00004 0.00004 -0.00004 -0.00002 0.00001 -0.00003 0.00005 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00007 0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00003 0.00022 0.00032 0.00037 0.00043 0.00053 0.00057 0.00043 0.00053 0.00057 0.00135 0.00148 0.00135 0.00078 0.00090 0.00078 0.00106 0.00118 0.00106 0.00140 0.00132 0.00144 0.00158 0.00150 0.00163 0.00139 0.00132 0.00144 -0.00057 -0.00050 -0.00057 -0.00076 -0.00069 -0.00076 -0.00051 -0.00044 -0.00051 -0.00019 -0.00021 -0.00022 -0.00039 -0.00041 -0.00042 -0.00015 -0.00017 -0.00018 0.00013 0.00018 0.00014 0.00000 0.00005 0.00000 0.00019 0.00024 0.00019 0.00011 0.00006 0.00000 0.00011 0.00006 -0.00001 0.00011 0.00006 -0.00001 -0.00039 -0.00035 -0.00040 -0.00034 -0.00030 -0.00035 -0.00038 -0.00033 -0.00039 0.00002 0.00005 -0.00001 -0.00005 -0.00002 -0.00008 -0.00003 0.00000 -0.00006 -0.00022 -0.00020 -0.00022 -0.00013 -0.00010 -0.00012 -0.00018 -0.00015 -0.00017 -0.00018 -0.00018 -0.00017 -0.00019 -0.00018 -0.00017 -0.00020 -0.00019 -0.00019 -0.00010 -0.00010 -0.00009 -0.00008 -0.00007 -0.00007 -0.00011 -0.00011 -0.00010 3.63780 3.63960 3.63779 2.87458 2.93034 2.09766 2.09815 2.93058 2.09696 2.09707 2.93036 2.09797 2.09776 2.92480 2.09763 2.09797 2.92494 2.09865 2.09799 2.92468 2.09800 2.09769 2.91829 2.09605 2.09625 2.91818 2.09598 2.09625 2.91836 2.09621 2.09608 2.09117 2.08944 2.09096 2.09106 2.08941 2.09129 2.09093 2.08944 2.09118 1.93460 1.93213 1.88883 1.93683 1.88219 1.88726 1.99435 1.88933 1.90246 1.91044 1.91356 1.84789 1.99597 1.89623 1.89460 1.91310 1.91179 1.84611 1.99286 1.90426 1.88857 1.91406 1.91016 1.84824 1.97628 1.91449 1.91681 1.90123 1.89826 1.85257 1.97487 1.91857 1.91653 1.89925 1.89805 1.85239 1.97683 1.91649 1.91419 1.89840 1.90095 1.85275 1.97169 1.90201 1.90252 1.91453 1.91444 1.85494 1.97266 1.90249 1.90075 1.91596 1.91389 1.85426 1.97130 1.90292 1.90208 1.91461 1.91425 1.85499 1.93733 1.94662 1.93690 1.88102 1.87793 1.88124 1.93602 1.94640 1.93860 1.88121 1.87802 1.88078 1.93665 1.94666 1.93729 1.88133 1.87804 1.88108 -1.01572 3.13397 1.13169 3.11033 0.97684 -1.02544 1.04494 -1.08855 -3.09083 -1.04401 3.09597 1.09626 1.11042 -1.03278 -3.03249 -3.10870 1.03127 -0.96843 -3.10613 1.02868 -0.97456 1.02120 -1.12718 -3.13041 -1.03979 3.09502 1.09179 -3.11505 -0.98724 1.04247 -0.99313 1.13468 -3.11880 1.02675 -3.12862 -1.09892 3.13886 -1.01707 1.01463 -1.01029 1.11697 -3.13453 1.00795 3.13521 -1.11628 3.10589 -1.05129 0.97828 -1.03425 1.09176 3.12133 0.98619 3.11220 -1.14142 -3.14041 1.01006 -1.00744 1.00757 -1.12515 3.14054 -1.00438 -3.13710 1.12859 -3.11716 1.03048 -0.98551 1.02797 -1.10757 -3.12356 -0.98259 -3.11813 1.14907 -3.14042 1.00954 -1.00826 1.00666 -1.12656 3.13882 -1.00542 -3.13864 1.12673 1.04488 -3.14045 -1.04260 -3.11262 -1.01476 1.08309 -1.08139 1.01646 3.11431 1.04467 -3.14145 -1.04318 -3.11052 -1.01345 1.08481 -1.07961 1.01746 3.11572 1.04293 3.14074 -1.04450 -3.11361 -1.01579 1.08215 -1.08238 1.01543 3.11338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.006868 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.939994e-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 R38 R39 R40 1 1 1 1 2 2 2 3 3 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 12 13 13 13 2 3 4 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 35 36 37 38 39 40 41 1.925 1.9259 1.925 1.5212 1.5507 1.11 1.1103 1.5508 1.1097 1.1097 1.5507 1.1102 1.1101 1.5477 1.11 1.1102 1.5478 1.1106 1.1102 1.5477 1.1102 1.1101 1.5443 1.1092 1.1093 1.5442 1.1091 1.1093 1.5443 1.1093 1.1092 1.1066 1.1057 1.1065 1.1065 1.1057 1.1067 1.1065 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 15 1 1 1 6 6 17 1 1 1 7 7 19 2 2 2 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 13 13 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 4 14 4 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 110.8377 110.7351 108.2121 110.9673 107.8405 108.1216 114.2632 108.2608 109.014 109.4612 109.6291 105.8687 114.3695 108.6509 108.5521 109.6104 109.5329 105.7659 114.1716 109.1218 108.2165 109.6608 109.4424 105.8914 113.2285 109.6955 109.8266 108.9296 108.7637 106.1456 113.1499 109.9292 109.8101 108.8191 108.7494 106.1329 113.2614 109.8053 109.679 108.7708 108.9159 106.1558 112.9711 108.9723 109.0047 109.6938 109.6947 106.2802 113.0264 109.0023 108.9031 109.7787 109.6588 106.2407 112.9488 109.0263 108.9786 109.7013 109.6806 106.2828 111.001 111.5344 110.9801 107.7721 107.5959 107.7855 110.927 111.521 111.0761 107.7841 107.6016 107.7588 110.964 111.5363 111.0005 107.7904 107.602 107.7764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 3 4 4 4 14 14 14 2 2 2 4 4 4 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -58.2091 179.5448 64.8203 178.1844 55.9383 -58.7862 59.8464 -62.3997 -177.1242 -59.8949 177.3012 62.7338 63.5782 -59.2257 -173.793 -178.1763 59.0198 -55.5475 -178.0484 58.8632 -55.9208 58.4196 -64.6687 -179.4527 -59.6554 177.2562 62.4722 -178.4464 -56.536 59.7615 -56.8587 65.0518 -178.6508 58.858 -179.2315 -62.934 179.8543 -58.2617 58.1465 -57.8634 64.0206 -179.5711 57.7597 179.6437 -63.948 177.9467 -60.2448 56.0432 -59.2577 62.5508 178.8388 56.4936 178.3021 -65.4099 -179.9388 57.8686 -57.7218 57.7233 -64.4693 179.9403 -57.5532 -179.7458 64.6638 -178.5778 59.0621 -56.4423 58.9181 -63.442 -178.9464 -56.2764 -178.6366 65.8591 -179.934 57.8401 -57.7687 57.6803 -64.5457 179.8455 -57.6048 -179.8308 64.5604 59.8804 -179.9233 -59.7241 -178.3323 -58.136 62.0632 -61.9492 58.2471 178.4463 59.8658 -179.9818 -59.7602 -178.209 -58.0566 62.165 -61.8454 58.3071 178.5286 59.7611 179.9569 -59.8402 -178.3921 -58.1962 62.0067 -62.0097 58.1862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.882741 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6.121972 5.571195 4.177174 7.020852 6.984858 2.967861 0.000000 2.477492 1.112545 3.411476 3.169816 2.176707 3.452698 4.619923 2.781510 4.887988 5.584569 4.195771 5.537327 6.990777 3.651305 1.769889 0.000000 2.453658 4.058457 1.115463 3.331114 4.558089 2.180096 3.261992 6.055047 2.766004 4.727877 6.888942 4.189242 5.326816 2.890291 4.864581 4.397975 0.000000 2.453642 3.330748 1.115466 4.058494 3.262042 2.180101 4.557960 4.727673 2.766046 6.055007 5.326806 4.189105 6.888864 2.890530 4.301573 3.767118 1.772556 0.000000 2.477498 3.169306 3.412041 1.112546 4.619815 3.453054 2.176706 5.584167 4.888563 2.781544 6.990563 5.537918 4.195885 3.651256 3.403274 2.904195 3.768304 4.398272 0.000000 2.460853 3.174007 4.060057 1.114835 4.626066 4.669431 2.180438 5.571526 6.121963 2.744881 6.985019 7.021028 4.177080 2.967375 2.911299 3.404807 4.301566 4.864538 1.769893 0.000000 3.057677 2.185896 3.790583 4.746563 1.109270 4.686862 5.890479 2.172744 5.727912 7.209632 2.762135 6.844379 8.404839 2.991251 2.571716 3.104502 4.623590 3.317185 5.160949 4.863290 0.000000 3.111174 2.182749 3.155127 4.762855 1.109331 3.526258 5.916992 2.173059 4.442764 7.240510 2.758035 5.352580 8.438579 3.719096 3.105298 2.530267 4.199914 2.676873 4.854203 5.181210 1.771616 0.000000 3.106639 3.979286 2.181908 3.234112 4.783180 1.109057 3.568932 5.939129 2.173172 4.577900 6.979594 2.761015 5.442695 4.382755 4.856376 3.622512 2.550989 3.105971 2.824778 4.292811 5.392016 4.349955 0.000000 3.106664 3.234501 2.181911 3.978790 3.570938 1.109054 4.781650 4.579511 2.173175 5.937750 5.444906 2.760762 6.977827 4.382939 4.292809 2.824165 3.105967 2.550972 3.622220 4.856440 4.325295 2.908034 1.771196 0.000000 3.111243 4.762524 3.154698 2.182741 5.916930 3.524242 1.109333 7.240234 4.440937 2.173063 8.438443 5.350426 2.758176 3.720026 5.180800 4.853554 2.677372 4.199905 2.530231 3.105296 6.141819 5.907999 2.905141 4.347740 0.000000 3.057658 4.746880 3.789588 2.185898 5.890533 4.685012 1.109270 7.209900 5.725889 2.172749 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0.44063 0.52512 -0.36478 -0.22318 0.83679 0.23965 0.36539 0.69997 -0.27398 0.72394 -0.17725 -0.04279 0.53570 -0.72748 -0.97503 -0.54829 -0.53994 -0.56758 0.73490 -0.95304 0.40745 -0.36253 0.09664 0.06147 -0.30299 -0.05117 -0.01401 -0.05278 -0.03222 0.09853 -0.10621 -0.21787 0.16563 0.02870 0.01705 0.01619 -0.00170 0.00529 -0.05761 -0.03968 -0.04978 -0.01928 -0.08069 -0.08410 0.03665 -0.03259 0.06368 -0.05414 -0.00810 0.00143 0.00050 -0.01196 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74954 1.22054 0.89648 1.08359 0.78975 0.44527 1.97599 1.97641 1.97672 0.00969 0.00953 0.00904 0.45008 0.45248 0.46459 0.12401 0.16682 0.19051 1.17420 0.81429 0.69831 0.78677 0.90506 0.89939 0.90389 0.15030 0.24085 0.22648 1.17419 0.81429 0.69720 0.79862 0.89748 0.93267 0.88047 0.25373 0.20079 0.18171 1.17420 0.81429 0.69830 0.78677 0.90660 0.89767 0.90405 0.15390 0.23706 0.22676 1.17430 0.81425 0.72367 0.60972 0.85636 0.90659 0.89036 0.02137 0.17739 0.15180 1.17430 0.81423 0.72343 0.60842 0.91563 0.85889 0.87950 0.18520 0.03139 0.12514 1.17430 0.81425 0.72367 0.60972 0.85623 0.90669 0.89039 0.02070 0.17798 0.15183 1.17430 0.81424 0.72553 0.59968 0.85905 0.90762 0.88936 0.03838 0.18210 0.15305 1.17430 0.81425 0.72583 0.59851 0.91729 0.85853 0.88032 0.19363 0.05811 0.11989 1.17430 0.81424 0.72553 0.59968 0.85884 0.90781 0.88937 0.03868 0.18171 0.15315 1.17423 0.81433 0.72645 0.67261 0.88781 0.91889 0.91257 0.16130 0.22692 0.21335 1.17423 0.81433 0.72639 0.67262 0.92141 0.90390 0.89412 0.23100 0.19351 0.17575 1.17423 0.81433 0.72645 0.67261 0.88861 0.91801 0.91265 0.16290 0.22514 0.21352 0.50996 0.57816 0.50482 0.27436 0.50600 0.26733 0.50474 0.26594 0.50473 0.26595 0.50600 0.26731 0.50482 0.27434 0.51399 0.28329 0.51435 0.29165 0.51415 0.29061 0.51416 0.29062 0.51435 0.29165 0.51399 0.28330 0.51480 0.29034 0.51490 0.29224 0.51474 0.29150 0.51474 0.29151 0.51490 0.29224 0.51480 0.29033 0.51513 0.27357 0.51571 0.26569 0.51505 0.27217 0.51508 0.27319 0.51565 0.26495 0.51508 0.27319 0.51505 0.27217 0.51571 0.26569 0.51513 0.27358 0.0082 0.3500 0.4535 0.5729 -94.8620 -94.1712 -95.3502 0.0162 -0.0201 -0.9489 -0.0675 0.6232 -0.5557 0.0162 -0.0201 -0.9489 -0.2560 6.1950 15.2105 -0.3136 5.4731 5.7377 -0.0765 6.1297 2.9793 -0.0636 -5041.2326 -2319.4714 -391.0975 33.3534 2.7760 28.4116 -14.8359 2.4898 7.5131 -1190.7178 -872.8073 -463.1633 3.6834 0.2685 9.3148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.924967 0.000000 1.925920 3.170525 0.000000 1.924951 3.167770 3.172981 0.000000 2.926331 1.550691 3.619688 4.566051 0.000000 2.928977 3.639895 1.550800 3.682299 4.173199 0.000000 2.924850 4.565144 3.623183 1.550717 5.821131 4.242059 0.000000 4.336820 2.587147 5.063301 5.753075 1.547745 5.355225 7.135303 0.000000 4.338482 5.065548 2.586115 5.098922 5.322032 1.547800 5.381475 6.439375 0.000000 4.335909 5.753321 5.070138 2.587597 7.135956 5.438207 1.547672 8.335468 6.516507 0.000000 5.501500 3.966478 5.939345 7.105601 2.577951 6.279617 8.396856 1.544263 7.121010 9.686741 0.000000 5.505212 5.946669 3.966191 6.018242 6.248866 2.578778 6.375502 7.129589 1.544211 7.296657 7.816370 0.000000 5.499363 7.104727 5.945909 3.966595 8.396226 6.372259 2.577597 9.685799 7.212289 1.544310 10.969871 8.016683 0.000000 1.521190 2.801763 2.796125 2.800181 3.355804 4.168154 3.350308 4.787578 5.381793 4.779303 5.738747 6.716458 5.727933 0.000000 2.505357 1.110047 4.110331 3.309742 2.187200 4.643362 4.758382 2.810051 6.115785 5.784468 4.253097 6.968896 7.191846 3.056223 0.000000 2.516132 1.110301 3.400813 3.345827 2.189560 3.371427 4.806736 2.828388 4.791117 5.852323 4.265692 5.411074 7.262097 3.721439 1.771717 0.000000 2.511465 4.112830 1.109671 3.349783 4.617419 2.188946 3.293971 6.105676 2.818699 4.723966 6.946502 4.266570 5.342814 3.029856 4.943787 4.400184 0.000000 2.510121 3.375366 1.109739 4.111662 3.321841 2.187993 4.599782 4.755840 2.816697 6.094451 5.372235 4.250083 6.925292 3.002543 4.368354 3.741692 1.769767 0.000000 2.517560 3.348169 3.404046 1.110201 4.808972 3.417843 2.189918 5.851581 4.826788 2.832584 7.261884 5.489692 4.269352 3.721202 3.578590 3.147242 3.702762 4.414005 0.000000 2.504744 3.308880 4.111800 1.110089 4.758697 4.675347 2.187010 5.785155 6.142370 2.807555 7.193734 7.027987 4.250729 3.054268 3.068180 3.575618 4.350009 4.941529 1.771936 0.000000 3.086257 2.190202 3.889247 4.825342 1.110009 4.777876 5.931908 2.177683 5.875303 7.303888 2.798616 6.972438 8.472359 2.975251 2.555418 3.106639 4.731868 3.458375 5.293916 4.942942 0.000000 3.116647 2.192040 3.159971 4.865425 1.110207 3.574427 5.991575 2.175665 4.500960 7.375295 2.794731 5.428572 8.553087 3.680398 3.106179 2.545883 4.192054 2.657805 5.023301 5.283896 1.774839 0.000000 3.108213 3.948706 2.193725 3.224068 4.813433 1.110564 3.691922 5.949190 2.176701 4.669544 7.038860 2.807614 5.626632 4.457666 4.803889 3.549903 2.554362 3.107979 2.728509 4.247419 5.449229 4.400462 0.000000 3.105217 3.169625 2.191930 4.011127 3.583547 1.110215 4.894669 4.547627 2.175534 6.055404 5.484895 2.785583 7.149798 4.436479 4.206367 2.688072 3.107238 2.550792 3.638148 4.852178 4.383352 2.969018 1.775142 0.000000 3.118680 4.866954 3.167713 2.191793 5.994756 3.657434 1.110214 7.376080 4.573692 2.175700 8.555587 5.576623 2.795389 3.680440 5.285706 5.022266 2.624020 4.178104 2.543465 3.105819 6.159415 5.958548 3.098374 4.493776 0.000000 3.079772 4.820225 3.885660 2.190042 5.927143 4.832391 1.110051 7.300648 5.923022 2.177472 8.470256 7.080858 2.797024 2.963927 4.939846 5.288025 3.442164 4.694368 3.106705 2.557390 5.828272 6.149656 4.482519 5.503879 1.774997 0.000000 4.611912 2.809091 5.688812 5.823167 2.177625 6.077078 7.248862 1.109181 7.289840 8.346988 2.183914 8.001556 9.738229 4.923749 2.575294 3.148775 6.681541 5.494029 5.981024 5.641776 2.529662 3.089152 6.544046 5.321030 7.647583 7.365792 0.000000 4.630069 2.808492 5.215740 5.853279 2.178129 5.182552 7.294691 1.109292 6.234035 8.406106 2.184008 6.697687 9.805189 5.377657 3.120400 2.594415 6.308942 5.027850 5.739451 5.939569 3.090903 2.529160 5.697794 4.230768 7.483815 7.619850 1.775011 0.000000 4.629035 5.703590 2.817614 5.203234 6.051356 2.178039 5.157571 7.292762 1.109147 6.238883 7.989474 2.184937 6.712279 5.513124 6.704429 5.541876 2.595216 3.147473 5.029538 6.297685 6.473529 5.284915 2.521743 3.089216 4.206009 5.638824 8.092693 7.175796 0.000000 4.612787 5.188423 2.795495 5.717365 5.117297 2.176856 6.065995 6.198379 1.109294 7.327702 6.654185 2.183502 8.023188 5.473710 6.284096 5.035282 3.115590 2.568867 5.575928 6.713732 5.589102 4.157907 3.089426 2.535743 5.307013 6.463811 7.135553 6.079256 1.774527 0.000000 4.633657 5.858516 5.227927 2.810329 7.300567 5.273977 2.178329 8.409919 6.319530 1.109269 9.809934 6.880791 2.184117 5.374037 5.942921 5.745288 4.990499 6.313691 2.600627 3.118051 7.627959 7.489671 4.351547 5.825723 2.528703 3.090936 8.461643 8.333568 6.108437 7.232408 0.000000 4.608291 5.820591 5.692469 2.808989 7.246191 6.148033 2.177656 8.344881 7.355963 1.109198 9.736769 8.148293 2.183797 4.911959 5.638261 5.979732 5.465842 6.667533 3.153560 2.572036 7.364247 7.643670 5.425273 6.636846 3.089246 2.530143 8.208817 8.456917 7.171280 8.120227 1.775036 0.000000 5.641026 4.289988 5.708655 7.333195 2.845500 5.931415 8.549386 2.198675 6.561376 9.895606 1.106597 7.202810 11.123039 5.972017 4.817990 4.485770 6.709245 5.029129 7.434495 7.580884 3.162472 2.608773 6.793779 5.134850 8.564697 8.662389 3.110013 2.549719 7.458490 5.980081 9.980771 10.065931 0.000000 6.456668 4.785770 6.956330 7.952518 3.541673 7.184166 9.309429 2.204720 8.017239 10.535812 1.105691 8.582897 11.870189 6.738040 4.938189 4.956307 7.988333 6.430776 8.040538 7.965778 3.815045 3.811997 7.896310 6.310170 9.508710 9.420579 2.532767 2.533535 8.935474 7.566747 10.609889 10.532130 1.787188 0.000000 5.624696 4.289420 6.144962 7.307904 2.843918 6.730424 8.508784 2.198337 7.576159 9.843959 1.106499 8.434807 11.062409 5.562683 4.481376 4.828935 7.061266 5.496308 7.622688 7.347470 2.611348 3.156379 7.520717 6.068904 8.707656 8.436997 2.550030 3.109868 8.348114 7.055966 10.087542 9.856057 1.785834 1.787262 0.000000 5.630659 5.702024 4.281905 6.262538 5.892535 2.845263 6.861020 6.565028 2.197656 7.804564 7.204665 1.106548 8.680452 6.908698 6.717604 5.051014 4.822960 4.461920 5.672920 7.184668 6.725019 5.067545 3.176651 2.598017 6.189491 7.584248 7.466488 6.015617 3.110008 2.547325 7.353092 8.560980 6.568955 7.877104 7.925775 0.000000 6.459343 6.955653 4.784597 7.017520 7.138742 3.542152 7.251060 8.008088 2.204493 8.159670 8.560511 1.105673 8.746831 7.576525 8.001962 6.463198 4.952208 4.937874 6.529743 8.053964 7.811816 6.240160 3.821297 3.805201 6.370899 7.909042 8.931099 7.593488 2.533302 2.533101 7.758718 9.064946 7.851131 9.320758 9.157474 1.787272 0.000000 5.645137 6.177291 4.298631 5.793874 6.725219 2.846781 6.068185 7.612843 2.199634 6.785703 8.461184 1.106669 7.478008 6.942201 7.114485 5.558057 4.505211 4.823280 5.132080 6.794708 7.482148 6.033338 2.623115 3.142955 5.270901 6.891655 8.391120 7.127412 2.553428 3.110509 6.242252 7.660554 7.946999 9.207504 9.103156 1.785997 1.787081 0.000000 5.619053 7.303020 6.147093 4.288536 8.503715 6.813555 2.843525 9.839743 7.658399 2.198160 11.059057 8.618164 1.106480 5.547890 7.342162 7.619069 5.474507 7.026791 4.831289 4.478850 8.434609 8.699686 6.205538 7.612660 3.157826 2.609550 9.855074 10.079729 7.122184 8.363165 3.109775 2.549282 11.244282 11.989257 11.040742 9.292480 9.329110 8.187374 0.000000 6.455054 7.952488 6.964142 4.786201 9.309457 7.280468 3.541417 10.535546 8.113964 2.204784 11.870687 8.797919 1.105689 6.726831 7.964195 8.042280 6.399466 7.971204 4.961152 4.935511 9.422373 9.507632 6.451688 8.016852 3.812296 3.813896 10.533700 10.606499 7.621478 8.978787 2.533375 2.532958 12.058123 12.733492 11.992531 9.450842 9.522699 8.163713 1.787301 0.000000 5.640867 7.334421 5.717649 4.290295 8.551315 6.032378 2.844759 9.896276 6.663289 2.198721 11.124881 7.424049 1.106610 5.964059 7.581008 7.436340 4.997579 6.690613 4.488696 4.816030 8.668089 8.564773 5.287277 6.913328 2.609001 3.159858 10.068900 9.976832 6.044109 7.499245 2.550224 3.109959 11.168583 12.059023 11.250050 8.186714 8.058002 6.870417 1.785899 1.787247 0.000000 0.6030241 0.2791933 0.2032925 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= 185 185 185 185 185 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 9591 NPrTT= 45506 LenC2= 8561 LenP2D= 26254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -762.216473048358 -762.364469193987 -0.147996145629 -762.714125164990 -0.349655971003 -762.714698299904 -0.000573134914 -762.716272487365 -0.001574187461 -762.716303724732 -0.000031237367 -762.716306038862 -0.000002314129 -762.716090871297 0.000215167565 -762.716091107411 -0.000000236114 -762.716091102868 0.000000004543 -762.716091126869 -0.000000024000 -762.716091127404 -0.000000000536 -762.716091127442 -0.000000000038 -762.716091127431 0.000000000011 -762.716091127 14 7.594728408841e+02 -3.623147112883e+03 1.182027153909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739278. IVT= 133868 IEndB= 133868 NGot= 402653184 MDV= 223621247 LenX= 223621247 LenY= 223583170 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21322298e-03 1.37704848e-01 1.78402235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 14 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 1 1 1 1 1 1 1 -0.000012231 -0.002239187 0.006009766 0.000205185 -0.004020892 0.007714909 0.000008198 0.003241444 -0.012888402 -0.000383494 -0.004050508 0.007616298 0.003549660 -0.001731642 0.002204558 0.000131084 0.002907948 -0.000423823 -0.003630212 -0.001568592 0.002252475 0.001002597 0.000686139 -0.001041518 -0.000039109 0.000384497 0.001192006 -0.000981679 0.000722633 -0.001079131 0.005184092 -0.001373074 0.001995952 0.000179009 0.005543442 -0.000324823 -0.005206929 -0.001131008 0.002046255 -0.000211080 -0.009643848 -0.014377585 0.001189833 0.002458401 -0.000634131 0.000694634 -0.000403834 -0.001088189 0.002653398 0.001240143 0.001809163 -0.002587398 0.001346449 0.001742727 -0.000697340 -0.000390990 -0.001060657 -0.001078708 0.002508767 -0.000625729 -0.000340956 -0.000725353 -0.000169458 -0.000016886 0.000430304 0.000410632 -0.000828603 0.000097674 0.000126917 0.000747292 0.000054954 0.000078089 0.000069789 0.000448483 0.000434979 0.000297377 -0.000725112 -0.000178596 -0.001313447 -0.001225631 -0.000840409 -0.001071898 0.001406391 0.000840716 -0.001548889 -0.001137822 -0.000379079 0.001505361 -0.001206129 -0.000387009 0.001157767 0.001354056 0.000848278 0.001232485 -0.001269458 -0.000843169 0.000191755 0.006939902 -0.000452801 0.006015548 -0.002161599 0.003373396 -0.000202425 -0.003066650 -0.006187405 0.005762014 -0.001488521 0.003579329 0.000151524 0.006985806 -0.001654915 -0.005826529 -0.001191968 0.003646651 0.000034853 -0.003069936 -0.006211383 -0.006101108 -0.001890043 0.003386098 0.000115467 0.006954365 -0.000460979 0.014377585 0.003295162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.722192184299 -762.722248303736 -0.000056119437 -762.722469747401 -0.000221443665 -762.722469798705 -0.000000051304 -762.722470020634 -0.000000221929 -762.722470041201 -0.000000020568 -762.722470042594 -0.000000001393 -762.722470042647 -0.000000000053 -762.722470042642 0.000000000005 -762.722470043 9 7.589148893566e+02 -3.598415544611e+03 1.169941679108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739278. IVT= 133868 IEndB= 133868 NGot= 402653184 MDV= 223621247 LenX= 223621247 LenY= 223583170 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= 18915 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 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 V V V V V V V V V V V V -65.419851 -9.888879 -9.887483 -9.887447 -9.885864 -9.884868 -9.884845 -9.878056 -9.877001 -9.876975 -9.873272 -9.873270 -9.872844 -5.042832 -3.453692 -3.452733 -3.452642 -0.712055 -0.707854 -0.707420 -0.651918 -0.639666 -0.638488 -0.567536 -0.553394 -0.549363 -0.512286 -0.510221 -0.507408 -0.426452 -0.414452 -0.411530 -0.406851 -0.374007 -0.371723 -0.370601 -0.362358 -0.361240 -0.352951 -0.344291 -0.340209 -0.331113 -0.312813 -0.310767 -0.299454 -0.299133 -0.297397 -0.295043 -0.287827 -0.284166 -0.282020 -0.274303 -0.273336 -0.270916 -0.252552 -0.234677 -0.230573 0.055339 0.058575 0.060865 0.080038 0.094468 0.095743 0.100403 0.106119 0.121452 0.122114 0.127370 0.132303 0.134303 0.140120 0.143138 0.147891 0.154236 0.158326 0.159712 0.162011 0.165128 0.178053 0.181407 0.182563 0.183179 0.184284 0.184930 0.186576 0.194996 0.202321 0.209867 0.214697 0.216635 0.218680 0.223785 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15.958794 15.957742 15.957736 15.957737 15.957360 15.957502 15.957429 13.053859 12.092238 12.092934 12.091732 1.308396 1.324682 1.331323 1.338926 1.370750 1.379460 1.394367 1.384061 1.413542 1.209706 1.245801 1.216965 1.296298 0.816623 0.852071 0.854209 0.973461 0.973732 1.004328 0.973690 0.958754 0.985166 1.133172 1.169224 1.146680 1.073842 1.100486 1.093229 1.124797 1.088945 1.247521 1.195956 1.171680 1.205624 1.027944 1.030673 1.042212 1.153347 1.382256 1.479354 1.041547 1.125863 1.113255 0.936644 0.955997 0.963249 1.063758 1.522512 1.002637 1.022880 1.097436 1.021323 1.117520 1.077869 0.932203 1.158899 0.949710 1.153937 1.081864 0.908774 1.208267 1.088091 1.243595 1.134079 0.907361 0.880964 0.936458 1.071535 1.061474 1.238034 1.175245 1.234413 1.198485 1.368378 1.255938 1.276235 1.458040 1.508001 1.520658 1.500492 1.479449 1.316031 1.339354 1.409052 1.261650 1.287449 1.100694 1.257847 1.557162 1.412164 1.367513 1.413958 1.421653 1.711041 1.259025 1.662461 1.584125 1.574569 1.704657 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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|V|V|V|V|V|V|V|V|V|V|V|V -65.41985 -9.88888 -9.88748 -9.88745 -9.88586 -9.88487 -9.88485 -9.87806 -9.87700 -9.87698 -9.87327 -9.87327 -9.87284 -5.04283 -3.45369 -3.45273 -3.45264 -0.71206 -0.70785 -0.70742 -0.65192 -0.63967 -0.63849 -0.56754 -0.55339 -0.54936 -0.51229 -0.51022 -0.50741 -0.42645 -0.41445 -0.41153 -0.40685 -0.37401 -0.37172 -0.37060 -0.36236 -0.36124 -0.35295 -0.34429 -0.34021 -0.33111 -0.31281 -0.31077 -0.29945 -0.29913 -0.29740 -0.29504 -0.28783 -0.28417 -0.28202 -0.27430 -0.27334 -0.27092 -0.25255 -0.23468 -0.23057 0.05534 0.05858 0.06086 0.08004 0.09447 0.09574 0.10040 0.10612 0.12145 0.12211 0.12737 0.13230 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0.00281 0.00006 -0.00007 0.00000 -0.00032 0.00001 0.00004 0.00016 -0.00007 -0.00001 0.00366 -0.00005 0.00017 -0.00031 0.00079 -0.00024 0.00009 -0.00003 0.00157 0.00298 -0.00219 0.00566 0.00917 -0.00479 0.01365 -0.00811 0.01852 -0.01407 -0.01486 0.01660 -0.01053 -0.01636 0.02845 0.03026 -0.01228 -0.03182 0.03261 0.04336 -0.02377 -0.04999 0.04343 0.04029 0.02137 0.05791 -0.04815 0.10061 0.01401 -0.05154 -0.00843 0.06003 -0.02819 -0.05498 -0.05078 -0.06806 0.06965 0.01713 -0.00147 -0.00876 0.00100 -0.02332 0.00023 -0.25928 0.35046 0.55546 -0.16323 0.03104 -0.10116 -0.19307 -0.05263 0.18421 -0.46009 -0.12626 0.09763 -0.10343 -0.22521 0.34352 -0.25611 -0.43053 -0.44429 0.64651 -0.52209 -0.09918 -0.76759 -0.95589 0.37362 -0.17787 -0.64610 -0.16777 -0.02061 -0.09138 0.75390 -0.87077 0.43522 0.17127 0.01651 -0.45743 -0.25996 0.28168 -0.24966 0.04471 0.06072 0.03870 -0.35587 0.07594 0.04282 -0.18294 -0.06972 0.18604 -0.04966 0.07014 -0.09905 0.21145 0.20261 -0.09619 0.19804 -0.29367 0.05817 -0.27303 0.19083 0.26397 0.01354 -0.07074 -0.53871 -0.32657 0.06495 0.03947 0.53075 0.35529 -0.02430 0.30023 -0.46326 0.11715 0.03883 -0.30754 0.19943 0.07375 -0.24748 0.20628 0.30400 0.62363 0.72054 0.35927 0.12795 0.44117 0.66530 -0.19638 -0.78086 0.19783 -0.13944 0.32557 -0.15908 0.81404 -0.78232 -0.23304 -0.02190 0.37743 -0.65813 -0.96699 0.65833 0.77865 0.01128 0.67489 -0.78657 -0.36529 0.05757 0.41720 0.12902 -0.26845 -0.05062 -0.00647 -0.04442 -0.07313 -0.13599 -0.00369 -0.22228 -0.04679 -0.13540 0.03074 0.00718 -0.00174 0.00547 -0.05261 -0.04145 0.04865 -0.02473 -0.08438 0.07847 0.04286 -0.02831 -0.05419 0.04664 0.00303 0.00731 0.00206 -0.01066 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74955 1.22054 0.89672 1.08370 0.78890 0.48335 1.97508 1.97527 1.97537 0.01014 0.01010 0.00979 0.44330 0.44248 0.44901 0.12569 0.18827 0.19723 1.17424 0.81431 0.69825 0.79675 0.88838 0.90149 0.89723 0.16559 0.23326 0.22067 1.17424 0.81431 0.69785 0.80055 0.90156 0.91007 0.87649 0.24484 0.20793 0.18088 1.17424 0.81431 0.69831 0.79592 0.88929 0.90058 0.89721 0.16796 0.23022 0.22047 1.17433 0.81426 0.72370 0.61400 0.84692 0.91063 0.88492 0.02014 0.18498 0.14628 1.17433 0.81425 0.72309 0.61455 0.91478 0.85233 0.87513 0.18629 0.03341 0.12980 1.17433 0.81426 0.72373 0.61365 0.84689 0.91057 0.88503 0.01964 0.18508 0.14635 1.17432 0.81426 0.72506 0.60763 0.85109 0.91081 0.88360 0.04083 0.18607 0.14818 1.17432 0.81426 0.72528 0.60705 0.91625 0.85268 0.87653 0.19184 0.05990 0.12235 1.17432 0.81426 0.72504 0.60780 0.85094 0.91083 0.88375 0.04116 0.18587 0.14823 1.17426 0.81436 0.72497 0.68420 0.88180 0.91410 0.90278 0.16525 0.22749 0.20543 1.17427 0.81436 0.72494 0.68404 0.91517 0.89710 0.88636 0.22878 0.19321 0.17518 1.17426 0.81436 0.72497 0.68419 0.88242 0.91362 0.90262 0.16641 0.22662 0.20514 0.49291 0.59611 0.50656 0.27350 0.50669 0.27069 0.50701 0.26628 0.50699 0.26602 0.50675 0.27053 0.50651 0.27401 0.51340 0.28631 0.51400 0.29273 0.51376 0.29114 0.51392 0.29201 0.51399 0.29293 0.51341 0.28646 0.51379 0.29333 0.51384 0.29502 0.51379 0.29375 0.51370 0.29480 0.51385 0.29492 0.51378 0.29335 0.51085 0.28110 0.51130 0.27304 0.51079 0.27967 0.51083 0.28102 0.51128 0.27235 0.51078 0.28099 0.51080 0.27966 0.51130 0.27305 0.51085 0.28111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Si 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 H H H H H H H 0.975505 -0.790163 -0.808728 -0.788496 -0.320152 -0.317955 -0.319535 -0.341840 -0.340472 -0.342201 -0.694636 -0.693408 -0.694603 -0.089021 0.219936 0.222617 0.226709 0.226990 0.222723 0.219485 0.200288 0.193268 0.195093 0.194073 0.193088 0.200128 0.192880 0.191141 0.192457 0.191501 0.191236 0.192867 0.208043 0.215657 0.209536 0.208151 0.216379 0.208233 0.209533 0.215646 0.208044 0.00000 2.28184771e-03 1.32928041e-01 1.89610732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0058 0.3379 0.4819 0.5886 -94.4143 -94.2509 -95.8082 -0.0421 -0.0752 -0.9684 0.4102 0.5736 -0.9837 -0.0421 -0.0752 -0.9684 0.5820 8.7118 11.2124 -0.1855 5.5601 5.7082 0.1867 6.4923 2.4462 -0.1937 -5238.9752 -2321.5518 -398.0728 4.9110 -4.9153 0.7915 -42.9167 -5.9011 -19.0158 -1230.7006 -919.0949 -464.6217 -6.0178 -2.9498 0.1165 0 -762.72247 4.688E-9 1.136E-5 0.3049669,0.4264267,-0.7313937,-0.0312988,-0.0559249,-0.7199574 C01 [X(C12H28Si1)] 0.0022818 0.132928 0.1896107 @ 0.000008340 -0.000004765 -0.000049420 0.000023106 0.000006636 0.000043626 0.000008461 0.000019226 -0.000047673 -0.000038585 0.000006856 0.000026390 -0.000003639 0.000000089 0.000014033 0.000006901 -0.000010902 0.000022860 0.000011754 -0.000007011 0.000011809 -0.000022130 -0.000003602 -0.000001222 0.000000353 -0.000010276 -0.000011234 0.000014939 0.000000638 0.000003237 0.000017708 0.000005861 -0.000009182 0.000000021 0.000010348 0.000012679 -0.000016581 0.000005663 -0.000011824 0.000000381 0.000000008 0.000020400 0.000000057 -0.000000324 -0.000022116 -0.000017618 -0.000008427 0.000000170 -0.000004567 -0.000002385 0.000014138 -0.000007631 0.000000326 0.000003872 0.000011166 0.000004829 -0.000009639 0.000007252 0.000001150 -0.000004249 -0.000002824 -0.000004108 -0.000005139 0.000001977 -0.000005565 0.000000745 0.000001098 0.000000472 -0.000006277 -0.000000965 -0.000001270 -0.000003705 -0.000003898 -0.000002361 -0.000002379 0.000001867 -0.000001293 -0.000001199 0.000003507 -0.000000149 0.000004921 0.000006644 -0.000002240 -0.000001032 0.000002836 0.000003297 0.000000438 -0.000001562 0.000003390 0.000000627 -0.000004514 -0.000001234 -0.000000875 -0.000005049 0.000002379 0.000001757 -0.000001581 -0.000001487 0.000000320 -0.000003278 0.000000118 0.000000968 -0.000002978 0.000000534 0.000010271 -0.000003192 -0.000000005 -0.000004570 0.000001852 -0.000002496 -0.000001514 0.000002830 -0.000000636 -0.000007008 0.000002911 0.000001087 0.000005332 0.000002599 0.000001230 -0.000000987 0.000002031 -0.000003599 0.000002651 172.21389999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000269923 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H28Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.21389999999997 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7922.inp" -scrdir="/scratch/" chk=000269923-Freq.chk nprocshared=4 mem=3GB #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 000269923 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 28 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 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000058 0.000017 0.099509 0.026936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.388917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.8364648308 194 436 194 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 41 41 41 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 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.924968 0.000000 1.925920 3.170525 0.000000 1.924951 3.167770 3.172981 0.000000 2.926330 1.550691 3.619687 4.566050 0.000000 2.928977 3.639895 1.550801 3.682299 4.173199 0.000000 2.924850 4.565145 3.623184 1.550717 5.821130 4.242059 0.000000 4.336821 2.587148 5.063302 5.753075 1.547746 5.355226 7.135304 0.000000 4.338482 5.065548 2.586115 5.098922 5.322032 1.547800 5.381475 6.439376 0.000000 4.335909 5.753321 5.070139 2.587597 7.135955 5.438208 1.547672 8.335469 6.516507 0.000000 5.501500 3.966478 5.939345 7.105601 2.577952 6.279617 8.396857 1.544263 7.121011 9.686741 0.000000 5.505212 5.946669 3.966191 6.018242 6.248865 2.578778 6.375502 7.129589 1.544211 7.296657 7.816370 0.000000 5.499363 7.104727 5.945910 3.966595 8.396225 6.372260 2.577597 9.685800 7.212289 1.544310 10.969872 8.016683 0.000000 1.521191 2.801764 2.796125 2.800181 3.355803 4.168155 3.350309 4.787578 5.381794 4.779304 5.738747 6.716459 5.727934 0.000000 2.505356 1.110047 4.110331 3.309741 2.187199 4.643362 4.758382 2.810052 6.115785 5.784468 4.253097 6.968896 7.191846 3.056223 0.000000 2.516132 1.110300 3.400813 3.345826 2.189560 3.371427 4.806736 2.828389 4.791117 5.852323 4.265693 5.411074 7.262097 3.721439 1.771717 0.000000 2.511466 4.112831 1.109672 3.349783 4.617419 2.188946 3.293972 6.105677 2.818700 4.723966 6.946503 4.266571 5.342813 3.029857 4.943787 4.400185 0.000000 2.510120 3.375365 1.109738 4.111661 3.321840 2.187993 4.599782 4.755840 2.816698 6.094451 5.372235 4.250083 6.925293 3.002543 4.368353 3.741691 1.769768 0.000000 2.517559 3.348169 3.404046 1.110201 4.808971 3.417843 2.189918 5.851581 4.826788 2.832584 7.261885 5.489692 4.269352 3.721203 3.578590 3.147242 3.702761 4.414004 0.000000 2.504744 3.308881 4.111801 1.110089 4.758697 4.675347 2.187010 5.785155 6.142370 2.807555 7.193735 7.027988 4.250729 3.054269 3.068180 3.575618 4.350010 4.941530 1.771936 0.000000 3.086256 2.190202 3.889247 4.825341 1.110009 4.777876 5.931908 2.177684 5.875303 7.303888 2.798617 6.972438 8.472359 2.975251 2.555418 3.106639 4.731868 3.458374 5.293916 4.942942 0.000000 3.116646 2.192039 3.159971 4.865424 1.110206 3.574427 5.991576 2.175666 4.500961 7.375295 2.794732 5.428572 8.553087 3.680398 3.106178 2.545883 4.192054 2.657805 5.023301 5.283896 1.774839 0.000000 3.108213 3.948706 2.193726 3.224069 4.813433 1.110564 3.691922 5.949191 2.176701 4.669544 7.038861 2.807614 5.626632 4.457667 4.803889 3.549903 2.554362 3.107979 2.728509 4.247419 5.449229 4.400462 0.000000 3.105216 3.169624 2.191930 4.011127 3.583547 1.110215 4.894669 4.547628 2.175535 6.055404 5.484895 2.785584 7.149798 4.436479 4.206367 2.688072 3.107239 2.550792 3.638147 4.852178 4.383352 2.969017 1.775143 0.000000 3.118680 4.866955 3.167714 2.191793 5.994755 3.657435 1.110214 7.376081 4.573692 2.175700 8.555588 5.576623 2.795388 3.680441 5.285706 5.022266 2.624020 4.178105 2.543464 3.105819 6.159414 5.958548 3.098374 4.493776 0.000000 3.079772 4.820225 3.885660 2.190042 5.927143 4.832391 1.110051 7.300649 5.923022 2.177472 8.470256 7.080858 2.797025 2.963927 4.939845 5.288025 3.442164 4.694368 3.106705 2.557390 5.828271 6.149655 4.482519 5.503879 1.774997 0.000000 4.611912 2.809091 5.688812 5.823166 2.177626 6.077078 7.248862 1.109181 7.289840 8.346988 2.183914 8.001557 9.738230 4.923749 2.575294 3.148775 6.681541 5.494028 5.981024 5.641776 2.529663 3.089152 6.544046 5.321030 7.647583 7.365791 0.000000 4.630069 2.808491 5.215739 5.853279 2.178129 5.182551 7.294691 1.109293 6.234035 8.406106 2.184009 6.697687 9.805189 5.377657 3.120400 2.594415 6.308942 5.027849 5.739451 5.939569 3.090903 2.529159 5.697794 4.230767 7.483814 7.619849 1.775011 0.000000 4.629036 5.703590 2.817615 5.203235 6.051356 2.178039 5.157572 7.292763 1.109147 6.238884 7.989474 2.184937 6.712280 5.513125 6.704428 5.541876 2.595216 3.147474 5.029538 6.297686 6.473529 5.284915 2.521743 3.089216 4.206010 5.638824 8.092694 7.175796 0.000000 4.612787 5.188423 2.795495 5.717365 5.117297 2.176856 6.065996 6.198379 1.109294 7.327703 6.654185 2.183502 8.023188 5.473710 6.284095 5.035282 3.115591 2.568868 5.575928 6.713733 5.589102 4.157908 3.089426 2.535743 5.307014 6.463811 7.135554 6.079255 1.774526 0.000000 4.633657 5.858516 5.227928 2.810329 7.300566 5.273977 2.178329 8.409919 6.319529 1.109269 9.809934 6.880791 2.184117 5.374037 5.942920 5.745287 4.990498 6.313691 2.600627 3.118050 7.627958 7.489670 4.351547 5.825723 2.528703 3.090936 8.461642 8.333567 6.108437 7.232407 0.000000 4.608292 5.820591 5.692470 2.808990 7.246191 6.148034 2.177656 8.344882 7.355963 1.109198 9.736769 8.148294 2.183798 4.911960 5.638261 5.979732 5.465843 6.667533 3.153561 2.572036 7.364247 7.643670 5.425274 6.636847 3.089246 2.530143 8.208817 8.456917 7.171281 8.120228 1.775036 0.000000 5.641027 4.289988 5.708655 7.333195 2.845500 5.931416 8.549387 2.198675 6.561377 9.895606 1.106597 7.202811 11.123040 5.972017 4.817990 4.485770 6.709246 5.029129 7.434495 7.580885 3.162473 2.608773 6.793780 5.134851 8.564698 8.662389 3.110014 2.549718 7.458490 5.980082 9.980771 10.065931 0.000000 6.456669 4.785770 6.956330 7.952518 3.541674 7.184166 9.309429 2.204720 8.017240 10.535812 1.105691 8.582897 11.870190 6.738040 4.938189 4.956307 7.988334 6.430776 8.040538 7.965779 3.815046 3.811997 7.896310 6.310171 9.508710 9.420579 2.532767 2.533536 8.935474 7.566747 10.609888 10.532130 1.787188 0.000000 5.624697 4.289420 6.144962 7.307904 2.843919 6.730425 8.508784 2.198337 7.576159 9.843959 1.106499 8.434808 11.062410 5.562683 4.481376 4.828936 7.061266 5.496308 7.622688 7.347470 2.611349 3.156379 7.520718 6.068904 8.707656 8.436998 2.550030 3.109868 8.348114 7.055967 10.087542 9.856057 1.785834 1.787261 0.000000 5.630659 5.702023 4.281905 6.262538 5.892534 2.845263 6.861021 6.565028 2.197655 7.804564 7.204665 1.106548 8.680452 6.908698 6.717603 5.051014 4.822960 4.461920 5.672921 7.184668 6.725019 5.067545 3.176651 2.598017 6.189491 7.584248 7.466488 6.015616 3.110008 2.547325 7.353091 8.560980 6.568955 7.877104 7.925775 0.000000 6.459343 6.955653 4.784597 7.017520 7.138742 3.542152 7.251060 8.008089 2.204493 8.159671 8.560512 1.105673 8.746832 7.576526 8.001962 6.463198 4.952208 4.937874 6.529744 8.053965 7.811816 6.240161 3.821297 3.805202 6.370899 7.909042 8.931100 7.593488 2.533302 2.533101 7.758718 9.064946 7.851131 9.320758 9.157474 1.787272 0.000000 5.645137 6.177291 4.298632 5.793874 6.725219 2.846781 6.068185 7.612845 2.199635 6.785703 8.461184 1.106670 7.478008 6.942202 7.114485 5.558057 4.505211 4.823281 5.132080 6.794708 7.482148 6.033338 2.623115 3.142955 5.270901 6.891655 8.391120 7.127412 2.553428 3.110510 6.242251 7.660555 7.947000 9.207505 9.103157 1.785998 1.787082 0.000000 5.619053 7.303021 6.147093 4.288536 8.503715 6.813555 2.843525 9.839744 7.658399 2.198160 11.059058 8.618164 1.106480 5.547891 7.342162 7.619069 5.474506 7.026791 4.831289 4.478851 8.434609 8.699686 6.205538 7.612660 3.157826 2.609550 9.855074 10.079729 7.122185 8.363165 3.109776 2.549283 11.244283 11.989257 11.040742 9.292480 9.329110 8.187374 0.000000 6.455055 7.952488 6.964143 4.786201 9.309457 7.280468 3.541417 10.535547 8.113964 2.204784 11.870687 8.797919 1.105689 6.726832 7.964195 8.042280 6.399466 7.971204 4.961152 4.935511 9.422373 9.507631 6.451688 8.016852 3.812296 3.813897 10.533700 10.606499 7.621478 8.978787 2.533376 2.532958 12.058123 12.733492 11.992532 9.450842 9.522699 8.163713 1.787301 0.000000 5.640866 7.334421 5.717649 4.290295 8.551314 6.032377 2.844758 9.896276 6.663289 2.198721 11.124880 7.424049 1.106610 5.964059 7.581008 7.436339 4.997579 6.690613 4.488695 4.816030 8.668088 8.564772 5.287276 6.913328 2.609001 3.159857 10.068900 9.976832 6.044109 7.499245 2.550224 3.109959 11.168583 12.059023 11.250049 8.186714 8.058002 6.870417 1.785898 1.787248 0.000000 C12H28Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6030240 0.2791933 0.2032925 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= 9591 NPrTT= 45506 LenC2= 8561 LenP2D= 26254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -762.243239116168 -762.382158176205 -0.138919060037 -762.720137307057 -0.337979130852 -762.720567057820 -0.000429750763 -762.722218685691 -0.001651627871 -762.722252226030 -0.000033540339 -762.722254704451 -0.000002478421 -762.722471658783 -0.000216954332 -762.722471843695 -0.000000184912 -762.722471841575 0.000000002120 -762.722471865187 -0.000000023612 -762.722471865538 -0.000000000351 -762.722471865558 -0.000000000020 -762.722471865554 0.000000000003 -762.722471866 14 7.589148594747e+02 -3.598415412879e+03 1.169941616708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739610. IVT= 134200 IEndB= 134200 NGot= 402653184 MDV= 223620915 LenX= 223620915 LenY= 223582838 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= 18915 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182617192. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 1.43D+02 3.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 9.74D+00 5.68D-01. 123 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.76D-02 1.37D-02. 121 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.49D-06 1.27D-04. 38 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 6.33D-11 7.06D-07. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.28D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 531 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.248 -0.006 155.242 0.065 0.421 131.313 243.353 0.061 237.091 -0.092 -0.011 227.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2023.200S 2018-03-17T17:08:03.000+01:00 -65.41985 -9.88888 -9.88748 -9.88745 -9.88587 -9.88487 -9.88485 -9.87806 -9.87700 -9.87698 -9.87327 -9.87327 -9.87284 -5.04283 -3.45369 -3.45273 -3.45264 -0.71206 -0.70785 -0.70742 -0.65192 -0.63967 -0.63849 -0.56754 -0.55339 -0.54936 -0.51229 -0.51022 -0.50741 -0.42645 -0.41445 -0.41153 -0.40685 -0.37401 -0.37172 -0.37060 -0.36236 -0.36124 -0.35295 -0.34429 -0.34021 -0.33111 -0.31281 -0.31077 -0.29945 -0.29913 -0.29740 -0.29504 -0.28783 -0.28417 -0.28202 -0.27430 -0.27334 -0.27092 -0.25255 -0.23468 -0.23057 0.05534 0.05858 0.06087 0.08004 0.09447 0.09574 0.10040 0.10612 0.12145 0.12211 0.12737 0.13230 0.13430 0.14012 0.14314 0.14789 0.15423 0.15833 0.15971 0.16201 0.16513 0.17805 0.18141 0.18256 0.18318 0.18428 0.18493 0.18658 0.19500 0.20232 0.20987 0.21470 0.21663 0.21868 0.22378 0.22451 0.23842 0.24462 0.25449 0.25490 0.26556 0.27205 0.27677 0.27952 0.28639 0.28661 0.30190 0.30402 0.31436 0.32806 0.32895 0.33065 0.33447 0.33787 0.34149 0.35922 0.36066 0.36443 0.37745 0.40655 0.41357 0.43141 0.43398 0.44114 0.44236 0.45842 0.46639 0.48007 0.49304 0.50059 0.51949 0.52405 0.54668 0.56218 0.57190 0.62069 0.62517 0.65449 0.67330 0.68672 0.84013 0.86866 0.87022 0.87853 0.90115 0.92259 0.95849 0.96927 0.97453 0.97850 0.99145 0.99346 1.02250 1.02920 1.03407 1.04556 1.05547 1.07423 1.08576 1.08601 1.08999 1.09193 1.09328 1.09874 1.12859 1.13564 1.15556 1.15809 1.16026 1.17166 1.19728 1.20142 1.20811 1.21457 1.25740 1.28826 1.29464 1.41949 1.42822 1.46021 4.97850 5.00654 5.07871 5.71059 22.50684 22.52613 22.53106 22.61424 22.61661 22.62106 22.65249 22.65814 22.66581 22.67729 22.68232 22.68465 143.07204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Si 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 H H H H H H H 0.975568 -0.790183 -0.808773 -0.788484 -0.320150 -0.317960 -0.319545 -0.341854 -0.340480 -0.342212 -0.694624 -0.693407 -0.694592 -0.089025 0.219939 0.222617 0.226712 0.226996 0.222711 0.219482 0.200290 0.193271 0.195097 0.194079 0.193083 0.200130 0.192882 0.191145 0.192460 0.191506 0.191239 0.192868 0.208041 0.215655 0.209534 0.208152 0.216379 0.208234 0.209532 0.215645 0.208042 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 C C C C C C C C C C C C 0.886543 -0.347627 -0.355065 -0.346292 0.073411 0.071216 0.073669 0.042173 0.043485 0.041895 -0.061393 -0.060642 -0.061373 0.00000 -2.41521543e-03 1.36231061e-01 -1.87274205e-01 1.85248195e+02 -5.92097820e-03 1.55241683e+02 6.51564716e-02 4.20747540e-01 1.31312644e+02 -9.5634 -4.8135 -0.0018 -0.0013 0.0016 12.6205 20.6770 27.8329 47.5247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7206 27.7923 47.5022 50.9122 60.0161 64.1432 86.0191 100.0636 107.2153 126.0000 130.1757 133.6253 178.1550 202.0111 206.8273 223.5643 224.9511 232.0951 253.9904 336.6604 346.4615 377.6954 380.4974 416.0045 623.4744 645.1869 675.1363 697.9938 719.3249 721.3308 730.0582 756.4090 758.4619 785.5217 803.8688 866.9597 886.4345 886.9581 888.1686 890.4343 896.5092 1010.8590 1017.2987 1018.5764 1019.1337 1028.6387 1039.0210 1064.3069 1067.8121 1069.5678 1084.7248 1090.1905 1094.1360 1194.8300 1195.3730 1199.5337 1202.8591 1203.5547 1208.2980 1266.4110 1268.0137 1271.3485 1288.6972 1293.4815 1295.0303 1295.8886 1296.5409 1298.4285 1339.8327 1344.5624 1345.3586 1387.6330 1389.6682 1389.7937 1434.7767 1439.3234 1440.8647 1462.7466 1465.8367 1467.1553 1473.9326 1474.7140 1475.5900 1476.4783 1476.7314 1477.1738 1485.6078 1485.9437 1486.4280 2059.8447 2951.3204 2952.9969 2953.6848 2961.3999 2962.8513 2964.7925 2969.2390 2969.3806 2970.7596 2971.2647 2971.6887 2971.8823 2990.5238 2992.4969 2992.8531 3014.1366 3015.7474 3016.2572 3031.8605 3034.6581 3035.2744 3067.0319 3068.0561 3068.2210 3069.9083 3070.6887 3070.7961 3.5206 3.5353 3.0378 1.7333 1.5602 1.5780 2.3866 2.7301 2.6963 2.0105 2.5767 1.8683 3.3312 1.8469 2.4032 1.2115 1.2102 1.2214 3.2162 4.0101 3.0298 3.2584 2.6457 2.9212 1.1303 2.2058 1.4620 1.5565 1.7716 1.2775 1.0946 1.6560 1.2821 1.1689 1.7882 1.3901 1.7694 1.2609 1.7926 1.6080 1.2994 2.1235 3.8072 2.3707 1.8498 1.1327 1.1783 2.5632 2.5983 2.6031 1.8098 1.8684 1.9425 1.4609 1.4571 1.5327 1.4826 1.4783 1.3874 1.2050 1.2004 1.1960 1.0866 1.2956 1.0775 1.3148 1.0795 1.3415 1.5300 1.5214 1.5205 1.2140 1.2146 1.2147 1.0776 1.0774 1.0791 1.0707 1.0677 1.0661 1.0695 1.0698 1.0694 1.0443 1.0428 1.0427 1.0763 1.0784 1.0792 1.0405 1.0586 1.0586 1.0591 1.0587 1.0587 1.0589 1.0557 1.0574 1.0384 1.0575 1.0379 1.0386 1.0980 1.0981 1.0983 1.1012 1.1011 1.1012 1.1031 1.1027 1.1029 1.1006 1.1005 1.1005 1.0993 1.0994 1.0994 0.0007 0.0016 0.0040 0.0026 0.0033 0.0038 0.0104 0.0161 0.0183 0.0188 0.0257 0.0197 0.0623 0.0444 0.0606 0.0357 0.0361 0.0388 0.1222 0.2678 0.2143 0.2739 0.2257 0.2979 0.2589 0.5410 0.3926 0.4468 0.5401 0.3916 0.3437 0.5582 0.4345 0.4250 0.6808 0.6156 0.8192 0.5844 0.8332 0.7512 0.6153 1.2785 2.3214 1.4491 1.1320 0.7061 0.7495 1.7107 1.7455 1.7545 1.2546 1.3083 1.3701 1.2288 1.2267 1.2994 1.2639 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