Gaussian 09 GINC-KIMIK2023 CBGUSER 000035888 EM64L-G09RevD.01 5-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 324.4258999999998 0 1 AuxInfo=1/0/N:11,12,9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:44SiSiSiOOOC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s1;s2;s3;s3;s7;s8;s7;s8;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31163.inp" -scrdir="/scratch/" chk=000035888.chk nprocshared=4 mem=7GB #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 000035888 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 28 28 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 3 3 3 3 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 5 7 9 4 6 8 10 5 6 11 12 13 15 14 16 23 24 25 26 27 28 29 30 31 32 33 34 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.6956 1.694 1.8818 1.8538 1.6956 1.694 1.8815 1.854 1.7015 1.7013 1.8707 1.8741 1.4184 1.4185 1.4183 1.4185 1.0942 1.0942 1.0943 1.0943 1.0943 1.0943 1.0939 1.094 1.0939 1.094 1.0939 1.0939 1.3949 1.0886 1.3949 1.0888 1.3948 1.0887 1.395 1.0874 1.3949 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 4 4 4 5 5 7 4 4 4 6 6 8 5 5 5 6 6 11 1 1 2 1 1 13 2 2 14 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 7 7 17 8 8 18 7 7 19 8 8 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 7 9 7 9 9 6 8 10 8 10 10 6 11 12 11 12 12 2 3 3 13 15 15 14 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 106.4335 105.973 112.8336 107.1316 112.8388 111.1863 106.4452 105.9772 112.8326 107.1585 112.8133 111.1741 106.175 110.5907 110.0943 110.5843 110.0998 109.2649 132.343 133.0011 133.0193 121.6127 121.5996 116.7877 121.6175 121.5981 116.7844 111.1366 111.1317 110.9236 107.885 107.8026 107.8099 111.1221 111.2329 110.8878 107.8899 107.7921 107.7614 110.7582 110.6732 110.7576 108.161 108.2188 108.172 110.7142 110.7178 110.6417 108.269 108.113 108.2902 121.5984 120.2923 118.1089 121.6053 120.119 118.2757 121.6108 120.2325 118.1567 121.6071 120.7183 117.6719 120.0067 120.0004 119.9929 120.0069 120.0052 119.988 119.9991 120.0187 119.9822 119.9992 120.0188 119.9819 119.9973 119.9988 120.0039 119.9973 119.9985 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 5 7 9 4 7 9 4 4 5 5 9 9 4 4 4 5 5 5 7 7 7 6 8 10 4 8 10 4 4 6 6 10 10 4 4 4 6 6 6 8 8 8 6 11 12 5 11 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 2 2 2 3 3 3 13 15 13 15 13 15 23 24 25 23 24 25 23 24 25 1 1 1 3 3 3 14 16 14 16 14 16 26 27 28 26 27 28 26 27 28 1 1 1 2 2 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 16.5883 -97.2322 140.8705 -12.6563 100.3692 -136.9353 -32.9437 147.005 -146.2817 33.6669 90.0021 -90.0493 59.3162 179.4764 -60.6007 -179.9934 -59.8332 60.0897 -59.5931 60.567 -179.5101 -16.484 97.374 -140.7416 12.3968 -100.6511 136.6663 62.9386 -117.1033 176.3039 -3.738 -60.0014 119.9568 -178.8295 -58.6049 61.3002 60.4844 -179.291 -59.3859 -59.9239 60.3007 -179.7942 9.8379 129.8397 -109.3139 -9.6826 -129.6886 109.4655 -178.6331 -58.6802 61.2861 -61.3123 58.6406 178.6069 60.0287 179.9816 -60.0521 56.1785 176.2672 -63.665 -60.5486 59.5402 179.6079 177.8171 -62.0941 57.9736 179.9482 -0.2896 -0.0028 179.7594 -179.932 0.1577 0.019 -179.8913 179.9461 -0.1489 -0.014 179.891 -179.9349 -0.5445 0.0252 179.4156 -0.0133 179.9885 -179.7805 0.2213 -0.0072 179.9565 -179.9139 0.0497 -0.0191 -179.9982 179.893 -0.0861 -0.0151 179.8724 -179.4234 0.464 0.0136 -179.9879 -179.9883 0.0103 0.0181 -179.9919 -179.9455 0.0444 0.0024 -179.9962 179.9815 -0.0171 -0.0072 -179.9971 -179.8947 0.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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 44 44 44 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= 17766 NPrTT= 86430 LenC2= 15767 LenP2D= 46544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.00D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00156 0.00192 0.00854 0.01147 0.01171 0.01382 0.01395 0.01540 0.01622 0.01868 0.01958 0.01990 0.02001 0.02042 0.02084 0.02116 0.02153 0.02154 0.02157 0.02158 0.02160 0.02162 0.02173 0.02295 0.02494 0.03121 0.04756 0.05205 0.05406 0.05556 0.06087 0.06107 0.06138 0.06161 0.06255 0.06282 0.06306 0.06851 0.07993 0.09026 0.09265 0.10550 0.10670 0.11895 0.12322 0.14866 0.15737 0.15911 0.15954 0.15984 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16008 0.16016 0.16034 0.16055 0.16088 0.16228 0.16310 0.16348 0.16445 0.17463 0.19079 0.19709 0.20606 0.20756 0.21138 0.21410 0.21883 0.22000 0.22009 0.22018 0.22200 0.22313 0.23424 0.23471 0.24434 0.24771 0.33251 0.33793 0.34292 0.34326 0.34327 0.34335 0.34343 0.34349 0.34354 0.34361 0.34363 0.34367 0.34538 0.34603 0.34843 0.34968 0.35054 0.35092 0.35205 0.35271 0.35276 0.35277 0.35283 0.35301 0.35815 0.36090 0.36429 0.36498 0.40236 0.40383 0.40925 0.41396 0.44037 0.44343 0.45270 0.46001 0.46475 0.46487 0.46549 0.51485 RFO step: Lambda=-8.10467609D-08. 1 2 3 0.00146037 0.00000111 0.00000000 0.00000089 0.00000077 0.00000077 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 R41 R42 R43 R44 R45 R46 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 A79 A80 A81 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 D109 D110 D111 D112 D113 D114 3.26334 3.26616 3.58599 3.56343 3.26631 3.25610 3.58359 3.56634 3.26912 3.27750 3.56870 3.57238 2.68483 2.68762 2.68725 2.68473 2.08658 2.08768 2.08561 2.08694 2.08741 2.08624 2.08761 2.08558 2.08768 2.08637 2.08817 2.08779 2.67201 2.07157 2.67129 2.07439 2.67066 2.07458 2.67220 2.07233 2.67191 2.07129 2.67377 2.07137 2.67364 2.07130 2.67231 2.07137 2.07161 2.07153 1.83499 1.88871 1.93338 1.92884 1.88995 1.98247 1.85169 1.90736 1.89829 1.89099 1.92718 1.98368 1.82917 1.90138 1.92256 1.90906 1.90164 1.99288 2.33652 2.34726 2.34358 2.10738 2.10695 2.06883 2.11001 2.10265 2.07047 1.93189 1.93346 1.92579 1.88942 1.89460 1.88741 1.92949 1.93210 1.92827 1.88940 1.89329 1.89007 1.93465 1.92738 1.93263 1.88891 1.89112 1.88773 1.92565 1.93554 1.93477 1.89030 1.88614 1.88995 2.10753 2.08444 2.09122 2.10762 2.09427 2.08123 2.10919 2.09714 2.07682 2.10725 2.08067 2.09523 2.09615 2.09103 2.09600 2.09448 2.09301 2.09570 2.09409 2.09325 2.09585 2.09533 2.09289 2.09496 2.09058 2.09689 2.09571 2.09121 2.09542 2.09656 0.15136 -1.91010 2.18922 -0.25629 1.77788 -2.32362 0.02735 -3.12186 -1.97320 1.16077 2.18186 -0.96735 1.07438 -3.11273 -1.02316 3.07807 -1.10904 0.98053 -1.05553 1.04054 3.13011 -0.05659 1.97875 -2.12978 0.01062 -2.03570 2.06466 0.87164 -2.28210 2.88189 -0.27186 -1.25225 1.87719 3.09244 -1.09715 0.99648 1.06729 -3.12230 -1.02867 -1.06181 1.03178 3.12541 0.22591 2.26750 -1.81715 -0.07577 -2.11208 1.98159 -3.08510 -0.99185 1.09861 -1.09504 0.99820 3.08867 1.04081 3.13405 -1.05867 0.98593 3.08037 -1.10281 -1.01154 1.08290 -3.10027 3.13175 -1.05700 1.04301 3.13405 -0.00560 -0.00009 -3.13974 -3.13394 -0.00181 0.00021 3.13233 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-0.00024 0.00042 -0.00020 0.00007 -0.00008 0.00003 0.00011 0.00029 -0.00038 0.00010 -0.00009 -0.00004 -0.00008 -0.00007 0.00014 -0.00003 0.00003 0.00001 0.00047 -0.00013 -0.00030 0.00002 -0.00002 -0.00004 -0.00001 -0.00007 0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00007 -0.00009 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00217 -0.00231 -0.00212 0.00008 -0.00014 0.00028 -0.00076 -0.00042 -0.00105 -0.00071 -0.00133 -0.00100 -0.00050 -0.00030 -0.00012 -0.00023 -0.00003 0.00015 0.00011 0.00031 0.00050 0.00191 0.00230 0.00250 0.00075 0.00105 0.00071 -0.00039 -0.00041 -0.00040 -0.00041 -0.00055 -0.00057 -0.00009 0.00030 0.00020 0.00016 0.00055 0.00045 -0.00033 0.00006 -0.00004 0.00160 0.00133 0.00099 -0.00216 -0.00205 -0.00184 0.00039 0.00026 0.00031 0.00031 0.00018 0.00023 0.00053 0.00040 0.00046 0.00107 0.00131 0.00097 0.00071 0.00096 0.00061 0.00089 0.00113 0.00079 0.00011 0.00030 -0.00021 -0.00003 -0.00014 -0.00039 0.00019 -0.00006 -0.00009 0.00010 -0.00007 0.00012 -0.00011 0.00005 -0.00013 0.00003 0.00014 0.00015 -0.00004 -0.00003 0.00021 0.00011 0.00002 -0.00009 -0.00009 -0.00013 0.00015 0.00012 0.00021 0.00010 0.00005 -0.00006 -0.00004 -0.00007 -0.00005 -0.00008 -0.00013 -0.00007 -0.00003 0.00003 0.00001 0.00004 0.00005 0.00008 -0.00007 -0.00014 0.00004 -0.00003 3.26343 3.26623 3.58598 3.56345 3.26632 3.25608 3.58350 3.56634 3.26940 3.27739 3.56870 3.57234 2.68483 2.68761 2.68729 2.68468 2.08659 2.08763 2.08564 2.08692 2.08738 2.08628 2.08761 2.08558 2.08767 2.08634 2.08818 2.08781 2.67201 2.07156 2.67128 2.07439 2.67065 2.07458 2.67220 2.07234 2.67191 2.07129 2.67378 2.07137 2.67363 2.07130 2.67230 2.07136 2.07161 2.07153 1.83537 1.88830 1.93304 1.92897 1.88995 1.98273 1.85164 1.90689 1.89854 1.89156 1.92660 1.98396 1.82922 1.90137 1.92261 1.90880 1.90211 1.99259 2.33645 2.34677 2.34373 2.10735 2.10699 2.06883 2.10967 2.10299 2.07046 1.93165 1.93389 1.92559 1.88948 1.89452 1.88744 1.92961 1.93239 1.92789 1.88951 1.89320 1.89003 1.93457 1.92732 1.93277 1.88888 1.89115 1.88774 1.92613 1.93541 1.93447 1.89032 1.88612 1.88990 2.10751 2.08437 2.09130 2.10761 2.09426 2.08125 2.10920 2.09714 2.07681 2.10728 2.08074 2.09514 2.09617 2.09102 2.09599 2.09449 2.09300 2.09569 2.09408 2.09325 2.09585 2.09532 2.09290 2.09497 2.09057 2.09689 2.09572 2.09120 2.09542 2.09656 0.14919 -1.91241 2.18709 -0.25621 1.77774 -2.32333 0.02659 -3.12228 -1.97425 1.16006 2.18053 -0.96835 1.07388 -3.11304 -1.02328 3.07784 -1.10908 0.98068 -1.05542 1.04085 3.13061 -0.05468 1.98105 -2.12728 0.01137 -2.03465 2.06536 0.87125 -2.28251 2.88149 -0.27227 -1.25280 1.87662 3.09235 -1.09685 0.99668 1.06745 -3.12175 -1.02822 -1.06215 1.03184 3.12537 0.22751 2.26882 -1.81616 -0.07793 -2.11413 1.97974 -3.08472 -0.99160 1.09892 -1.09473 0.99838 3.08890 1.04134 3.13445 -1.05821 0.98699 3.08168 -1.10184 -1.01083 1.08386 -3.09966 3.13263 -1.05587 1.04380 3.13416 -0.00530 -0.00030 -3.13977 -3.13408 -0.00220 0.00039 3.13227 3.12680 -0.02676 -0.00284 3.12678 -3.12603 0.02496 0.00366 -3.12854 0.00057 -3.13883 3.14003 0.00063 -0.00105 3.13976 -3.13076 0.01005 -0.00074 3.13890 -3.13274 0.00690 -0.00058 -3.14048 3.13154 -0.00836 -0.00091 -3.14157 3.13848 -0.00218 0.00418 -3.14030 -3.13663 0.00208 0.00100 -3.14153 -3.13864 0.00202 -0.00337 3.14111 3.13653 -0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.005804 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.210892e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 3 3 3 3 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 5 7 9 4 6 8 10 5 6 11 12 13 15 14 16 23 24 25 26 27 28 29 30 31 32 33 34 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.7269 1.7284 1.8976 1.8857 1.7285 1.7231 1.8964 1.8872 1.7299 1.7344 1.8885 1.8904 1.4208 1.4222 1.422 1.4207 1.1042 1.1048 1.1037 1.1044 1.1046 1.104 1.1047 1.1036 1.1048 1.1041 1.105 1.1048 1.414 1.0962 1.4136 1.0977 1.4133 1.0978 1.4141 1.0966 1.4139 1.0961 1.4149 1.0961 1.4148 1.0961 1.4141 1.0961 1.0963 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 4 4 4 5 5 7 4 4 4 6 6 8 5 5 5 6 6 11 1 1 2 1 1 13 2 2 14 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 7 7 17 8 8 18 7 7 19 8 8 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 7 9 7 9 9 6 8 10 8 10 10 6 11 12 11 12 12 2 3 3 13 15 15 14 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 105.1369 108.2153 110.7747 110.5144 108.2861 113.5869 106.0942 109.2836 108.7641 108.346 110.4194 113.6564 104.8036 108.9411 110.1545 109.3812 108.956 114.1835 133.8725 134.4879 134.2775 120.7437 120.7195 118.5354 120.8944 120.4729 118.6291 110.6894 110.7793 110.3397 108.2556 108.5525 108.1407 110.5519 110.7012 110.4818 108.2548 108.4776 108.2931 110.847 110.431 110.7315 108.2264 108.3532 108.1589 110.3318 110.8983 110.8541 108.3064 108.0677 108.286 120.7524 119.4294 119.8181 120.7577 119.993 119.2458 120.8476 120.1573 118.9929 120.7366 119.2135 120.0477 120.1008 119.807 120.092 120.0049 119.9205 120.0745 119.9825 119.9341 120.0833 120.0536 119.914 120.0323 119.7813 120.1431 120.0756 119.8174 120.0584 120.124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 5 7 9 4 7 9 4 4 5 5 9 9 4 4 4 5 5 5 7 7 7 6 8 10 4 8 10 4 4 6 6 10 10 4 4 4 6 6 6 8 8 8 6 11 12 5 11 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 2 2 2 3 3 3 13 15 13 15 13 15 23 24 25 23 24 25 23 24 25 1 1 1 3 3 3 14 16 14 16 14 16 26 27 28 26 27 28 26 27 28 1 1 1 2 2 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 8.6723 -109.4407 125.4329 -14.6844 101.8649 -133.1334 1.5669 -178.8695 -113.0562 66.5073 125.0114 -55.4251 61.5575 -178.3465 -58.6227 176.3604 -63.5436 56.1802 -60.4775 59.6184 179.3423 -3.2425 113.3738 -122.0274 0.6083 -116.6369 118.2961 49.9414 -130.755 165.1201 -15.5763 -71.7486 107.555 177.1839 -62.8621 57.0941 61.1513 -178.8947 -58.9385 -60.8375 59.1165 179.0726 12.9438 129.9179 -104.1151 -4.3413 -121.013 113.5366 -176.7633 -56.8291 62.9459 -62.7414 57.1928 176.9677 59.6338 179.568 -60.6571 56.4894 176.492 -63.1862 -57.9569 62.0457 -177.6325 179.4358 -60.5616 59.7602 179.5678 -0.321 -0.0051 -179.8939 -179.5613 -0.1037 0.0118 179.4694 179.1576 -1.5394 -0.1586 179.1444 -179.1019 1.4272 0.2172 -179.2537 0.0244 -179.8504 179.9128 0.038 -0.072 179.8887 -179.3801 0.5806 -0.0376 179.8528 -179.5015 0.3889 -0.0453 -179.9422 179.4212 -0.4757 -0.05 -179.995 179.8244 -0.1205 0.2469 -179.9221 -179.7138 0.1173 0.0565 -179.9985 -179.8337 0.1113 -0.1888 179.9802 179.7079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 324.4258999999998 AuxInfo=1/0/N:11,12,9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:44SiSiSiOOOC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s1;s2;s3;s3;s7;s8;s7;s8;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102163 0.000000 3.113910 3.113923 0.000000 1.695619 1.695618 3.370591 0.000000 1.694030 3.363016 1.701490 2.714791 0.000000 3.362993 1.693969 1.701330 2.714950 2.720737 0.000000 1.881831 4.083458 4.148241 2.858769 2.879083 4.449396 0.000000 4.084714 1.881544 4.151213 2.858612 4.453012 2.879294 4.235437 0.000000 1.853764 4.523777 4.510753 2.958226 2.957018 4.866807 3.082079 5.722175 0.000000 4.523256 1.853962 4.508897 2.958376 4.864593 2.956700 5.722183 3.081779 5.488234 0.000000 4.442373 4.441205 1.870676 4.749711 2.938249 2.938008 5.764247 5.765484 5.325924 5.321306 0.000000 4.281323 4.282684 1.874062 4.666168 2.932274 2.932245 4.579471 4.585279 5.855279 5.855852 3.053669 0.000000 2.889894 4.365991 5.224372 3.220495 4.134539 5.145264 1.418421 4.078745 3.912260 5.854337 6.932477 5.590649 0.000000 4.755021 2.889602 5.462823 3.447302 5.501325 4.212449 4.634896 1.418304 6.198804 3.635226 7.092812 5.899867 4.033411 0.000000 2.889785 5.164837 4.457810 4.120620 3.253430 5.161524 1.418505 5.200771 3.912580 6.909101 5.989032 4.425843 2.416127 5.711550 0.000000 4.813106 2.889510 4.171222 3.933079 4.790690 3.152686 4.714136 1.418512 6.602474 4.169876 5.802942 4.022773 4.681476 2.415990 5.347703 0.000000 4.197722 5.561364 6.284901 4.576221 5.268121 6.277172 2.455853 4.919780 5.142759 7.072420 8.043474 6.312586 1.394941 4.698119 2.789712 5.277594 0.000000 5.873363 4.197460 6.486551 4.739047 6.574961 5.329833 5.391932 2.455839 7.360818 4.934488 8.183712 6.591201 4.596046 1.394949 6.289111 2.789674 4.872606 0.000000 4.197610 6.208054 5.663562 5.248663 4.608973 6.290286 2.455950 5.883310 5.143066 7.967328 7.245988 5.308411 2.789946 6.198642 1.394797 5.876354 2.416051 6.493752 0.000000 5.920640 4.197452 5.443669 5.103412 5.993180 4.539008 5.460406 2.456049 7.703971 5.340582 7.095123 4.981981 5.174312 2.789825 5.960868 1.394955 5.433726 2.415910 6.187120 0.000000 4.717575 6.377095 6.472315 5.434174 5.461462 6.778603 2.835744 5.761247 5.658762 8.038721 8.180475 6.189539 2.416179 5.757495 2.415959 5.844620 1.394927 5.853514 1.394925 5.939484 0.000000 6.381186 4.717337 6.478577 5.435039 6.786627 5.462280 5.765549 2.835794 8.040273 5.657042 8.184771 6.200909 5.135930 2.416109 6.403926 2.416035 5.241255 1.394837 6.488458 1.394853 5.943942 0.000000 2.469124 4.874206 5.402973 3.209782 3.887118 5.532323 3.298981 5.914736 1.094205 5.696017 6.329318 6.704013 3.749566 6.141859 4.279767 6.924343 4.925173 7.259445 5.339989 7.932565 5.611277 8.080990 0.000000 2.469047 5.411375 4.868755 3.888411 3.212636 5.537459 3.306887 6.526242 1.094189 6.497068 5.571092 6.031076 4.290241 7.049897 3.756942 7.268371 5.351822 8.137761 4.934745 8.327898 5.622809 8.720743 1.769155 0.000000 2.466318 4.584465 4.548241 3.216125 3.211345 4.839885 4.032837 6.053732 1.094269 5.254325 5.024401 6.120494 4.865834 6.610316 4.870375 6.984096 6.153964 7.869952 6.157583 8.186527 6.707608 8.578968 1.768293 1.768363 0.000000 5.412557 2.469151 4.872687 3.888457 5.539784 3.217008 6.524792 3.301189 6.499758 1.094261 5.574740 6.036216 6.647110 3.911320 7.633264 4.136224 7.788728 5.049451 8.645398 5.225530 8.714516 5.612488 6.759598 7.476375 6.256478 0.000000 4.869315 2.470639 5.400534 3.206188 5.527096 3.887753 5.914398 3.305997 5.687189 1.094271 6.322221 6.706957 5.808433 3.411595 7.207289 4.566564 6.980968 4.675308 8.181565 5.574269 8.082904 5.619125 5.684356 6.750151 5.514308 1.769323 0.000000 4.586971 2.466025 4.540029 3.221027 4.835189 3.205116 6.057187 4.032277 5.260582 1.094279 5.011229 6.113681 6.354386 4.649548 7.223785 5.075636 7.656361 5.983768 8.391759 6.320516 8.581444 6.705983 5.533643 6.257410 4.818215 1.768229 1.767892 0.000000 5.346934 4.804330 2.479265 5.434275 3.873289 3.190436 6.594273 5.999785 6.344993 5.520872 1.093947 3.262449 7.688804 7.377901 6.814097 5.880918 8.763194 8.405412 8.006536 7.127685 8.904319 8.296800 7.315816 6.641942 6.026101 5.559979 6.584601 5.255718 0.000000 4.417484 4.415303 2.478181 4.618075 3.168995 3.168453 5.992909 5.992475 5.004607 4.997927 1.094035 4.008265 7.120767 7.236404 6.395235 6.264574 8.336754 8.436784 7.726118 7.619705 8.602066 8.603906 5.977846 5.333077 4.497903 5.335146 5.966747 4.483297 1.771920 0.000000 4.805174 5.345894 2.479238 5.434038 3.190449 3.873028 5.998897 6.596524 5.524673 6.340235 1.093921 3.262627 7.280574 7.911313 5.997660 6.562176 8.318911 8.961451 7.222709 7.796335 8.293674 8.910999 6.589556 5.555219 5.269593 6.645432 7.308122 6.013111 1.772474 1.772022 0.000000 4.141327 4.172566 2.481788 4.480058 3.142861 3.176476 4.026015 4.074145 5.853645 5.892269 4.007635 1.093992 4.876249 5.275789 3.835253 3.397667 5.451166 5.820590 4.543626 4.194217 5.305488 5.362798 6.579919 6.054317 6.286176 6.107257 6.619342 6.312007 4.274094 4.868662 4.258034 0.000000 5.202824 4.633776 2.481755 5.343139 3.867883 3.168631 5.559835 4.828203 6.797503 6.023816 3.279993 1.093876 6.467883 6.190712 5.462286 4.070747 7.163416 6.806805 6.270133 4.957852 7.074921 6.281843 7.639323 7.037695 6.976737 6.006585 6.936993 6.313512 3.112594 4.280161 3.590964 1.773037 0.000000 4.675689 5.221000 2.480772 5.375922 3.199980 3.868106 4.885578 5.592816 6.062182 6.802980 3.244329 1.093940 6.029244 6.863452 4.448024 5.044945 6.668923 7.532292 5.282602 5.923036 6.344410 7.122148 6.976076 6.042887 6.349560 7.040179 7.653284 6.969697 3.539584 4.252280 3.074662 1.771342 1.773231 0.000000 3.027343 3.989247 5.476942 2.843839 4.471112 5.089134 2.180520 3.736794 3.926308 5.232292 7.143408 6.081223 1.088596 3.446829 3.415111 4.618857 2.135839 4.133646 3.878108 5.151875 3.389573 4.941538 3.580669 4.533389 4.758972 6.064615 5.022787 5.763597 7.868298 7.206169 7.619690 5.426510 6.882759 6.647924 0.000000 4.712432 3.024049 5.871573 3.281501 5.708460 4.595850 4.752885 2.178705 5.895618 3.415991 7.413982 6.574446 4.054660 1.088767 5.988399 3.414059 4.833867 2.137808 6.541001 3.878234 6.044641 3.390847 5.686501 6.823287 6.256812 3.878073 2.903540 4.353785 7.780530 7.405202 8.246445 6.023141 6.943795 7.506962 3.227212 0.000000 3.026063 5.436802 4.081296 4.464881 2.880362 5.116364 2.180047 5.712240 3.926802 7.177356 5.396878 4.002592 3.414823 6.419711 1.088703 5.770807 3.878011 7.081258 2.136320 6.498989 3.389839 7.117495 4.523718 3.584977 4.766985 7.875602 7.608126 7.374422 6.254152 5.857230 5.240813 3.626629 5.080842 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 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0.24713 0.24993 1.17410 0.81443 0.70681 0.81996 0.92288 0.94637 0.92187 0.23500 0.27554 0.23382 1.17410 0.81440 0.70553 0.82835 0.91777 0.92899 0.94376 0.23930 0.24335 0.27315 1.17440 0.81400 0.75694 0.53182 0.83037 0.90665 0.87344 0.18238 -0.03778 0.24115 1.17439 0.81401 0.75444 0.53778 0.81086 0.86173 0.94108 0.14406 0.05399 0.22643 1.17440 0.81402 0.75519 0.53514 0.83212 0.92199 0.85800 0.22566 0.05872 0.12799 1.17440 0.81400 0.75662 0.53818 0.80970 0.87631 0.92582 0.15920 0.15541 0.08772 1.17438 0.81410 0.75558 0.50415 0.83767 0.92339 0.86471 0.18407 0.08887 0.08301 1.17438 0.81410 0.75509 0.50832 0.82090 0.87735 0.92778 0.18142 0.16366 0.01644 1.17438 0.81410 0.75517 0.50420 0.83815 0.91324 0.87468 0.17328 -0.00910 0.19443 1.17438 0.81410 0.75557 0.50502 0.81715 0.86743 0.94105 0.14845 0.05021 0.15420 1.17439 0.81411 0.75693 0.52464 0.82723 0.93172 0.86176 0.11694 0.14024 0.09141 1.17439 0.81411 0.75705 0.52457 0.82037 0.87685 0.92348 0.20310 0.15087 -0.00749 0.50386 0.24010 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3.922010 4.779728 3.441932 4.661545 4.428760 5.096184 5.211176 5.931160 5.164324 5.669965 7.341289 6.846340 7.215696 4.474619 6.004535 5.867991 0.000000 4.649289 3.021388 5.917396 3.140958 5.689838 4.608145 4.872356 2.188113 5.788701 3.685675 7.397528 6.647636 4.086364 1.097722 6.263295 3.443854 5.002463 2.172425 6.898454 3.922573 6.363224 3.439140 5.584482 6.762418 6.070220 4.243200 3.234967 4.570014 7.799898 7.302641 8.248721 6.079603 7.058078 7.568480 3.002971 0.000000 3.021129 6.029425 4.978514 4.639152 3.438808 5.911714 2.190136 6.819546 3.400373 7.437616 6.143534 5.263602 3.444393 7.213605 1.097819 7.463941 3.921051 8.157659 2.169451 8.381100 3.436947 8.701320 3.846909 2.882219 4.352528 8.328538 7.789859 7.311938 7.132697 6.362407 5.977975 4.967273 6.367229 5.051373 4.353773 7.016832 0.000000 5.335420 2.995360 3.925460 4.345251 4.974782 2.705187 5.789073 2.177562 7.037222 4.242825 5.265268 3.844728 5.435132 3.437799 6.934723 1.096630 6.322018 3.922438 7.651371 2.180624 7.382337 3.443719 7.519655 7.756783 7.121641 4.056060 4.875299 5.021310 5.140631 5.700829 6.144263 3.527021 3.605194 4.937794 4.752285 4.350451 7.461035 0.000000 5.071423 6.012261 6.866747 5.150269 6.080965 6.675608 3.453764 5.308772 6.366408 7.613921 8.706355 6.635896 2.177490 4.874157 3.919430 5.785045 1.096079 4.973957 3.441660 5.871242 2.180508 5.489556 6.212859 6.698188 7.292421 8.321869 7.563551 8.171474 9.344133 9.025331 9.067664 5.647234 7.379199 7.042290 2.503904 4.874663 5.017121 6.406548 0.000000 6.755262 5.074383 7.679096 5.428398 7.663759 6.368309 6.476549 3.455540 8.082719 5.819306 9.293996 7.912366 5.302648 2.178405 7.730801 3.921963 5.665812 1.096120 7.987281 3.442006 7.067768 2.181242 7.857619 8.969505 8.477767 6.055716 5.395145 6.831761 9.545883 9.378823 10.142492 7.142246 8.148831 8.856646 4.308294 2.496660 8.659095 5.018539 5.061088 0.000000 5.073015 7.709443 6.903411 6.387939 5.606216 7.709531 3.456294 7.977381 5.654145 9.303057 8.288628 6.646670 3.921866 8.116506 2.178221 8.464187 3.441462 8.719234 1.096085 9.045266 2.181241 9.168461 5.802893 5.207556 6.696426 10.162071 9.541542 9.376248 9.176390 8.657429 8.113222 6.045123 7.676421 6.378426 5.018089 7.991834 2.492349 8.606048 4.349281 9.052605 0.000000 7.253347 5.067650 6.284627 6.211673 7.158987 5.171624 7.198275 3.454434 9.028210 6.195708 7.717184 5.771083 6.404642 3.921075 8.290727 2.178763 6.861550 3.441842 8.650895 1.096119 8.000717 2.180090 9.341092 9.750413 9.269552 5.934361 6.519550 7.150921 7.542101 8.205088 8.530881 5.155056 5.448469 6.757605 5.672398 5.018678 9.030434 2.509818 6.550106 4.349037 9.604248 0.000000 5.843397 7.713517 7.680487 6.591372 6.643281 8.025767 3.945801 7.390205 6.825360 9.385740 9.376713 7.242469 3.444180 7.201504 3.442723 7.787968 2.181197 7.431309 2.181295 8.002660 1.096251 7.833823 6.760153 6.746444 7.881892 10.171010 9.461545 9.736601 10.130820 9.780269 9.447168 6.343359 8.124455 7.267721 4.347661 7.159613 4.340225 8.178950 2.513973 7.573548 2.513627 8.545520 0.000000 7.826938 5.840822 7.832479 6.628008 8.265528 6.589449 7.489350 3.944592 9.459987 6.809109 9.432349 7.568649 6.352348 3.443133 8.639551 3.443851 6.571625 2.181143 8.804959 2.181148 7.860444 1.096209 9.483027 10.261614 9.827761 6.735621 6.724062 7.869056 9.450734 9.754149 10.267985 6.776353 7.513514 8.530588 5.495603 4.342818 9.554316 4.350116 5.934341 2.513268 9.810929 2.512878 8.264454 0.000000 0.2411080 0.2010591 0.1450784 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= 275 275 276 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 86430 LenC2= 15490 LenP2D= 45356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.11D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 276 277 277 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1714.97891739426 -1715.19309295455 -0.214175560292 -1715.67045371520 -0.477360760647 -1715.69494984864 -0.024496133441 -1715.70970557065 -0.014755722013 -1715.71031439094 -0.000608820287 -1715.71043946039 -0.000125069451 -1715.71044326159 -0.000003801199 -1715.71009159473 0.000351666855 -1715.71009515452 -0.000003559784 -1715.71009430871 0.000000845810 -1715.71009568420 -0.000001375496 -1715.71009569527 -0.000000011069 -1715.71009569733 -0.000000002061 -1715.71009569757 -0.000000000238 -1715.71009569763 -0.000000000063 -1715.71009570 16 1.709339574565e+03 -8.723950928713e+03 2.958844806853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.36580378e-02 8.21984851e-02 -8.30728011e-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 36 37 38 39 40 41 42 43 44 14 14 14 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005946610 0.023777420 -0.001703600 0.020628811 0.011882807 -0.003561665 -0.005924536 -0.011685085 -0.020866657 -0.002613955 -0.005660535 0.015736812 -0.008488755 -0.004935173 0.000265186 0.002773324 -0.007194462 -0.000026509 -0.000257715 0.007177611 -0.003818107 0.006128850 0.003717963 -0.005496481 -0.002039821 -0.007642708 0.004732687 -0.003127562 -0.006087789 0.005024376 0.000256383 -0.000041912 0.005851360 0.001798129 0.004205629 0.002670303 0.000394347 -0.010869395 0.007682134 -0.006993453 -0.009265255 0.006340841 -0.002885386 -0.012624641 0.003567097 -0.006493852 -0.009247597 0.002502501 0.004276619 0.006028764 0.003427425 0.003171279 0.005915348 0.005944022 -0.004685010 0.002782273 -0.006703716 0.002061325 0.001529671 -0.007410115 0.000396324 0.011908042 -0.004634253 0.007276022 0.009059029 -0.005540475 0.002029905 0.004641060 0.004091085 -0.005277858 0.001669627 -0.003499887 -0.000964656 -0.006461519 0.003350922 0.004617985 -0.001884477 -0.003956686 0.001858862 0.004450499 0.004507981 -0.003382507 -0.005305879 0.003392769 0.004649551 -0.003675471 -0.003412746 -0.001352513 -0.004097738 0.005544225 -0.006118743 0.000355220 -0.003022634 0.001884199 0.006780109 -0.000877338 0.004627710 -0.004048467 -0.003802553 -0.006048446 -0.000104646 -0.003354132 0.003775403 -0.003946802 0.003710728 -0.001929599 -0.000847137 0.006381861 -0.002198369 -0.006097782 -0.001818358 -0.004152276 -0.006305369 -0.001014520 0.004220430 0.004345925 0.003007263 0.002658122 0.004557329 0.004392677 -0.003997631 0.001315232 -0.005470048 0.000983151 0.000027942 -0.006784051 0.000182547 0.006696795 -0.002700225 0.004229975 0.005205542 -0.002649498 0.023777420 0.006111276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1715.72340886458 -1715.72346435039 -0.000055485809 -1715.72346436667 -0.000000016276 -1715.72346455968 -0.000000193012 -1715.72346462100 -0.000000061318 -1715.72346462457 -0.000000003570 -1715.72346462472 -0.000000000154 -1715.72346462475 -0.000000000031 -1715.72346462 8 1.708174974943e+03 -8.603654955612e+03 2.899386890739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.502478 -65.501295 -65.500099 -18.739178 -18.738476 -18.735638 -9.909786 -9.909511 -9.908360 -9.907402 -9.907315 -9.907005 -9.906559 -9.905507 -9.903914 -9.902713 -9.898634 -9.896032 -9.874899 -9.874530 -9.874379 -9.873176 -5.117669 -5.116443 -5.115176 -3.530706 -3.529435 -3.528493 -3.528197 -3.527257 -3.526070 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-0.38006 -0.17584 -0.09105 0.17319 0.19336 -0.17564 -0.06407 0.05034 0.11612 -0.00837 -0.14321 -0.15202 -0.03320 -0.21655 0.08093 -0.77816 0.37442 0.20724 0.29947 0.22172 0.20155 0.43015 0.63736 -0.30305 -0.53518 -0.13760 -0.02159 0.01662 -0.22840 -0.12870 0.08192 -0.06979 -0.02535 0.01783 0.24088 -0.00613 -0.26159 0.46951 -0.01717 0.85029 0.43233 0.53126 -2.17123 1.32249 -0.44734 -0.25847 0.41233 0.43470 -0.08953 0.41120 -0.05757 -0.40426 -0.26276 -0.44302 -0.05845 0.09114 0.18302 -0.07755 -0.25342 0.05511 -0.02863 -0.14113 -0.01324 0.16377 -0.34547 -0.23078 0.48529 -0.85358 0.14495 0.47990 0.39195 -1.18777 0.14912 1.67855 2.32686 -0.16729 -1.03853 0.59078 -1.83464 0.13960 -0.09290 -0.08538 -0.04093 0.06061 0.07277 0.11470 -0.09600 -0.37082 0.08619 0.39107 0.12171 -0.09320 0.18529 0.06049 0.51455 -0.49228 0.33771 -0.18695 0.23689 0.27847 0.50754 0.23113 0.14667 0.02704 0.59850 -0.65378 -0.32599 0.56957 0.05631 0.24388 0.35037 0.15795 0.14824 -0.74299 -0.98120 -0.36873 -0.24501 1.83741 0.25773 -0.93125 0.35066 0.83000 0.19617 0.78915 0.44981 -0.33429 3.13957 -0.50074 0.60271 -0.81201 0.38750 -1.81725 -0.67364 0.23427 -0.00668 0.01013 -0.01711 -0.01064 -0.00161 0.00957 0.02101 0.01025 0.00867 -0.00269 -0.00121 -0.00157 -0.00576 -0.07928 0.05774 -0.10893 -0.04947 -0.04478 0.04221 0.00011 -0.00447 -0.00395 0.00119 0.03475 -0.03143 -0.00393 -0.00672 -0.02960 0.01195 -0.00241 0.00200 -0.00111 -0.00078 -0.00078 -0.00190 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74954 1.22058 0.89638 1.08504 0.83372 0.13150 1.97096 1.97493 1.97308 0.01275 0.01043 0.01183 0.37775 0.43679 0.40160 0.11274 0.10574 0.13092 0.74954 1.22058 0.89642 1.08488 0.83390 0.12883 1.97281 1.97382 1.97230 0.01173 0.01119 0.01204 0.40161 0.41908 0.39702 0.10048 0.12624 0.12027 0.74954 1.22059 0.89617 1.08599 0.82910 0.15563 1.96792 1.97649 1.97486 0.01517 0.00972 0.01076 0.32046 0.45230 0.42516 0.09540 0.12429 0.11404 1.13216 0.85988 0.89585 0.99765 1.06823 1.20560 1.20613 0.45595 0.56153 0.56318 1.13217 0.85988 0.89691 0.99544 1.17955 1.15659 1.14206 0.54969 0.51065 0.50681 1.13216 0.85989 0.89543 0.99881 1.13090 1.20681 1.14239 0.51451 0.55897 0.50952 1.17438 0.81404 0.73002 0.64319 0.89569 0.92862 0.78211 -0.06821 0.08959 0.22603 1.17439 0.81404 0.73046 0.64241 0.85449 0.86664 0.88486 0.16082 0.11379 -0.00868 1.17414 0.81442 0.70617 0.82777 0.92345 0.91980 0.92604 0.25217 0.23643 0.26112 1.17414 0.81441 0.70642 0.82705 0.92109 0.92191 0.92462 0.23485 0.25269 0.25506 1.17414 0.81445 0.70579 0.82786 0.91597 0.93505 0.91747 0.23559 0.27941 0.23744 1.17414 0.81443 0.70517 0.83159 0.91337 0.92193 0.93283 0.23410 0.24779 0.27076 1.17443 0.81400 0.75616 0.55550 0.93472 0.89522 0.76635 0.19269 -0.01608 0.21987 1.17442 0.81404 0.75354 0.55189 0.83539 0.85275 0.91056 0.12581 0.07222 0.22653 1.17442 0.81404 0.75362 0.55229 0.92016 0.90590 0.77234 0.15259 0.06436 0.19673 1.17443 0.81404 0.75568 0.54851 0.82887 0.87079 0.89658 0.09745 0.18873 0.11916 1.17442 0.81413 0.75539 0.52066 0.91848 0.90796 0.77521 0.07873 0.07792 0.20410 1.17442 0.81413 0.75484 0.52402 0.83528 0.87018 0.89606 0.12499 0.18377 0.05580 1.17442 0.81413 0.75484 0.52350 0.92315 0.89861 0.78048 0.11891 0.01773 0.22908 1.17442 0.81413 0.75533 0.52117 0.83775 0.85474 0.90873 0.13967 0.05658 0.15983 1.17444 0.81415 0.75669 0.53727 0.90401 0.91899 0.77408 -0.01785 0.14739 0.22420 1.17444 0.81415 0.75679 0.53700 0.84418 0.86413 0.88889 0.19225 0.13397 0.02498 0.50091 0.25066 0.50169 0.25370 0.50171 0.24861 0.50088 0.25124 0.50140 0.25250 0.50183 0.25099 0.50124 0.25686 0.50181 0.24801 0.50113 0.25537 0.50094 0.23966 0.50130 0.26003 0.50115 0.25469 0.51408 0.22142 0.51664 0.24027 0.51741 0.25484 0.51401 0.23038 0.51588 0.25497 0.51607 0.25519 0.51617 0.25707 0.51596 0.25618 0.51607 0.25582 0.51598 0.25508 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 42 43 44 Si Si Si O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.563727 1.567252 1.576415 -0.946154 -0.929748 -0.949395 -0.215467 -0.233215 -1.041524 -1.032242 -1.043167 -1.046110 -0.292860 -0.317155 -0.306451 -0.294249 -0.227013 -0.233495 -0.234852 -0.222360 -0.233378 -0.230772 0.248426 0.244610 0.249681 0.247879 0.246103 0.247188 0.241904 0.250181 0.243495 0.259407 0.238669 0.244156 0.264504 0.243091 0.227748 0.255600 0.229153 0.228749 0.226760 0.227858 0.228111 0.228939 0.00000 6.84422591e-02 1.47916018e-01 -2.27018787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1740 0.3760 -0.5770 0.7103 -142.8149 -141.9330 -146.8298 4.0270 0.0897 0.0992 1.0443 1.9263 -2.9706 4.0270 0.0897 0.0992 23.0278 132.7331 -9.2463 12.2877 74.7046 -20.1315 26.6256 17.9842 -16.3344 9.6764 -5228.6574 -4243.5094 -1774.8365 169.1692 -72.7321 99.7654 -112.9521 -30.8420 -10.1026 -1544.2837 -1143.2410 -1012.1540 -53.7973 65.1348 66.5336 0 -1715.7234646 7.102E-9 1.712E-5 0.7764155,1.4321307,-2.2085463,2.9939767,0.0666549,0.0737195 C01 [X(C16H22O3Si3)] 0.0684423 0.147916 -0.2270188 @ -0.000011373 -0.000037032 0.000035550 0.000020310 -0.000052101 0.000005420 0.000075905 -0.000001533 -0.000004894 0.000032523 0.000100123 -0.000036200 -0.000071536 0.000011362 -0.000012668 -0.000045760 -0.000006833 0.000030943 0.000023314 -0.000008274 -0.000004063 -0.000003326 -0.000015013 -0.000023289 -0.000007875 -0.000002072 -0.000010076 0.000016053 0.000000750 -0.000018541 -0.000003070 -0.000001593 -0.000005228 -0.000008219 0.000004880 0.000010108 -0.000003377 0.000006719 0.000008526 -0.000005891 0.000005823 0.000003625 -0.000005292 0.000002855 0.000001057 -0.000005942 0.000016322 0.000012665 -0.000003696 -0.000000173 -0.000004850 0.000003999 -0.000004311 -0.000006604 -0.000000004 -0.000001264 0.000001520 -0.000006171 0.000003682 -0.000011996 0.000003312 -0.000003934 0.000003859 -0.000003392 -0.000002680 -0.000012183 0.000011299 0.000000106 0.000005959 0.000008205 -0.000004426 0.000022930 0.000016577 0.000001945 0.000006082 -0.000004192 -0.000000073 0.000006350 0.000001190 -0.000002296 -0.000000662 -0.000002428 0.000004252 -0.000003152 -0.000003025 0.000000603 0.000007881 -0.000000817 0.000003768 0.000005458 0.000001478 -0.000004435 0.000007447 -0.000004410 -0.000004453 -0.000004001 -0.000011865 -0.000005847 0.000000677 -0.000006835 0.000000444 0.000008661 -0.000003477 -0.000000085 -0.000001208 0.000010098 -0.000000628 -0.000005451 0.000001599 0.000002360 0.000010360 0.000003415 0.000001027 -0.000007572 -0.000002035 -0.000000873 -0.000002636 0.000002335 -0.000000693 -0.000011245 0.000001234 -0.000001894 0.000004343 -0.000004773 -0.000001675 -0.000005719 -0.000001114 -0.000001371 0.000003058 -0.000002954 -0.000001455 -0.000010236 324.4258999999998 AuxInfo=1/0/N:11,12,9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:44SiSiSiOOOC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s1;s2;s3;s3;s7;s8;s7;s8;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000035888 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H22O3Si3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.4258999999998 0 1 AuxInfo=1/0/N:11,12,9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:44SiSiSiOOOC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s1;s2;s3;s3;s7;s8;s7;s8;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32393.inp" -scrdir="/scratch/" chk=000035888-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035888 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 28 28 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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| 0.000284 0.000063 0.077799 0.026122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.953483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.3696500908 288 652 288 92 92 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 44 44 44 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 0 0 0 324.4258999999998 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4.792740 2.946169 2.957744 5.894089 5.888517 5.217879 5.053070 0.000000 4.317741 4.369486 1.890420 4.681998 2.969846 2.951589 4.712282 4.893638 5.873508 5.902896 3.172538 0.000000 2.894122 4.336329 5.003682 3.191609 4.011244 4.929694 1.420751 4.262918 4.279350 5.947020 6.758681 5.185546 0.000000 4.906326 2.896133 5.623470 3.436735 5.670549 4.250059 5.060702 1.422033 6.298291 3.821751 7.166539 6.121056 4.215458 0.000000 2.895002 5.646762 5.031691 4.266919 3.601286 5.714566 1.422225 6.171716 3.674068 7.170849 6.456762 5.192951 2.443721 6.436747 0.000000 5.289959 2.889135 4.546368 4.114655 5.285649 3.208798 5.580876 1.420699 6.982107 4.141107 6.022652 4.581249 5.001230 2.444699 6.816027 0.000000 4.218519 5.648156 6.163554 4.597052 5.214965 6.179250 2.464193 5.281951 5.467444 7.286650 7.950647 6.016825 1.413968 5.063663 2.823360 5.835211 0.000000 6.135029 4.219327 6.722379 4.784505 6.860183 5.386635 5.988961 2.465043 7.592354 5.109458 8.324778 6.920761 4.917744 1.413587 7.279722 2.825850 5.438918 0.000000 4.219369 6.708323 6.186301 5.400499 4.906281 6.822612 2.466020 6.917030 5.007363 8.316788 7.695087 6.023293 2.825789 7.024053 1.413254 7.451600 2.447059 7.644291 0.000000 6.447001 4.214592 5.850562 5.293521 6.545907 4.608872 6.435937 2.464040 8.169872 5.352561 7.362219 5.603990 5.607570 2.824961 7.618541 1.414064 6.165434 2.447751 8.040449 0.000000 4.747151 6.710649 6.681435 5.536255 5.587270 7.024378 2.849550 6.539211 5.770812 8.368729 8.368076 6.397473 2.450261 6.437803 2.448974 7.023718 1.413914 6.835470 1.414827 7.391603 0.000000 6.813905 4.744629 6.820882 5.570468 7.242326 5.534150 6.619726 2.848384 8.440289 5.757264 8.411667 6.700281 5.573387 2.449603 7.833035 2.449946 5.984231 1.414901 8.133266 1.414126 7.305557 0.000000 2.499246 4.853341 5.418091 3.229177 3.883991 5.525880 3.396010 6.124154 1.104169 5.366233 6.236683 6.751201 4.285190 6.254976 3.948573 7.311244 5.392858 7.508309 5.129288 8.410238 5.751727 8.499141 0.000000 2.500880 5.405640 4.859732 3.919275 3.194000 5.524405 3.390762 6.804463 1.104751 6.145362 5.457080 6.071254 4.679800 7.224295 3.453299 7.771231 5.707007 8.473453 4.752145 8.945635 5.739253 9.261696 1.789945 0.000000 2.494119 4.431332 4.444648 3.200434 3.127099 4.708323 4.106940 6.087692 1.103659 4.715957 4.814137 6.056624 5.166821 6.573542 4.691384 7.148340 6.433575 7.938032 6.057831 8.421299 6.813668 8.770354 1.792406 1.788233 0.000000 5.352809 2.498911 4.796161 3.891329 5.393883 3.215163 6.742921 3.398855 6.151432 1.104362 5.254905 6.130721 6.763356 4.165131 8.053174 4.066147 8.061412 5.286829 9.171688 5.208614 9.177001 5.731579 6.450145 7.137356 5.700899 0.000000 4.798643 2.501119 5.366025 3.198942 5.402559 3.911453 6.092475 3.387546 5.348086 1.104607 6.086943 6.790151 6.034747 3.616549 7.444905 4.540051 7.325474 4.862827 8.526149 5.584384 8.475749 5.719910 5.361425 6.429224 5.003489 1.789977 0.000000 4.331286 2.497694 4.347226 3.148836 4.491467 3.196492 5.997051 4.109364 4.692606 1.103992 4.628043 6.034835 6.325623 4.804192 7.203549 5.058457 7.717941 6.139956 8.453244 6.341001 8.679367 6.803389 5.012779 5.669831 4.080146 1.791990 1.790109 0.000000 5.413746 4.808856 2.504317 5.491249 3.898702 3.218513 6.760376 6.095560 6.249107 5.305682 1.104717 3.402813 7.497372 7.452213 7.380000 6.023378 8.665191 8.527444 8.563472 7.310480 9.148468 8.467391 7.235648 6.542914 5.815170 5.276801 6.394085 4.968274 0.000000 4.433912 4.340658 2.497890 4.627515 3.151810 3.167218 6.073944 6.011545 4.835508 4.594225 1.103642 4.111176 6.977986 7.207840 6.710918 6.351621 8.259808 8.460648 8.034912 7.743604 8.729572 8.696104 5.811746 5.157760 4.228619 4.856695 5.590029 3.967703 1.789161 0.000000 4.854467 5.362647 2.502770 5.484492 3.206046 3.907952 6.121263 6.792437 5.421596 6.067684 1.104752 3.409097 7.124797 8.041056 6.445763 6.908705 8.233781 9.186534 7.652772 8.212897 8.469994 9.264343 6.501483 5.436743 5.075523 6.333057 7.068021 5.587410 1.791492 1.788427 0.000000 4.147781 4.241491 2.498603 4.444720 3.176502 3.164094 4.154666 4.415411 5.881384 5.972933 4.110319 1.104062 4.397838 5.511351 4.685141 4.077929 5.103602 6.190682 5.353711 4.956794 5.543686 5.953940 6.637596 6.121986 6.230577 6.262946 6.739349 6.257423 4.401195 4.942371 4.401128 0.000000 5.263165 4.738371 2.506997 5.384833 3.917645 3.206214 5.721668 5.096567 6.820996 6.135614 3.411464 1.105011 6.063098 6.407512 6.266762 4.517644 6.866937 7.103883 7.047661 5.458778 7.324072 6.697537 7.693978 7.079128 6.908231 6.165751 7.077332 6.329866 3.274346 4.404802 3.742214 1.790643 0.000000 4.700862 5.312416 2.506254 5.393840 3.237868 3.904718 4.966257 5.925760 6.086055 6.817363 3.404360 1.104811 5.612978 7.099512 5.147407 5.653977 6.330125 7.898106 5.920737 6.628120 6.471106 7.692777 7.024040 6.083839 6.310873 7.100733 7.705756 6.837665 3.721522 4.402464 3.273523 1.787783 1.791020 0.000000 3.006476 3.599315 4.921362 2.672343 4.161044 4.470592 2.179627 3.310822 4.474786 5.155498 6.690109 5.248886 1.096228 3.133872 3.438283 4.179392 2.177733 3.896616 3.922011 4.779728 3.441933 4.661544 4.428760 5.096184 5.211175 5.931159 5.164323 5.669964 7.341289 6.846339 7.215695 4.474619 6.004535 5.867991 0.000000 4.649289 3.021389 5.917396 3.140959 5.689838 4.608145 4.872357 2.188113 5.788701 3.685675 7.397529 6.647636 4.086364 1.097722 6.263296 3.443854 5.002464 2.172426 6.898455 3.922573 6.363224 3.439140 5.584482 6.762419 6.070220 4.243199 3.234967 4.570014 7.799898 7.302641 8.248721 6.079603 7.058078 7.568480 3.002971 0.000000 3.021130 6.029425 4.978513 4.639152 3.438808 5.911714 2.190137 6.819547 3.400374 7.437617 6.143533 5.263602 3.444394 7.213605 1.097820 7.463941 3.921051 8.157660 2.169452 8.381100 3.436947 8.701320 3.846909 2.882219 4.352529 8.328538 7.789859 7.311937 7.132696 6.362406 5.977975 4.967273 6.367229 5.051373 4.353773 7.016833 0.000000 5.335421 2.995360 3.925461 4.345252 4.974782 2.705188 5.789073 2.177562 7.037222 4.242826 5.265269 3.844728 5.435133 3.437799 6.934723 1.096630 6.322018 3.922438 7.651371 2.180623 7.382337 3.443719 7.519655 7.756783 7.121642 4.056061 4.875300 5.021311 5.140631 5.700830 6.144263 3.527020 3.605193 4.937793 4.752285 4.350451 7.461035 0.000000 5.071423 6.012261 6.866746 5.150269 6.080965 6.675608 3.453764 5.308772 6.366407 7.613921 8.706355 6.635896 2.177490 4.874158 3.919430 5.785046 1.096079 4.973957 3.441660 5.871242 2.180508 5.489556 6.212859 6.698188 7.292421 8.321868 7.563551 8.171474 9.344133 9.025331 9.067663 5.647234 7.379199 7.042290 2.503905 4.874664 5.017122 6.406548 0.000000 6.755262 5.074383 7.679096 5.428398 7.663759 6.368309 6.476549 3.455540 8.082718 5.819305 9.293996 7.912366 5.302648 2.178404 7.730801 3.921963 5.665812 1.096120 7.987281 3.442005 7.067768 2.181242 7.857620 8.969505 8.477767 6.055715 5.395145 6.831761 9.545883 9.378823 10.142491 7.142245 8.148830 8.856646 4.308294 2.496660 8.659095 5.018539 5.061089 0.000000 5.073015 7.709443 6.903410 6.387939 5.606216 7.709530 3.456294 7.977382 5.654145 9.303057 8.288627 6.646670 3.921867 8.116507 2.178221 8.464188 3.441462 8.719234 1.096085 9.045266 2.181241 9.168462 5.802893 5.207557 6.696427 10.162071 9.541542 9.376248 9.176389 8.657429 8.113222 6.045124 7.676421 6.378426 5.018090 7.991835 2.492350 8.606048 4.349281 9.052606 0.000000 7.253348 5.067650 6.284628 6.211674 7.158987 5.171624 7.198275 3.454434 9.028210 6.195708 7.717185 5.771084 6.404643 3.921075 8.290727 2.178763 6.861551 3.441842 8.650896 1.096120 8.000718 2.180090 9.341093 9.750414 9.269552 5.934361 6.519551 7.150921 7.542102 8.205088 8.530881 5.155057 5.448469 6.757605 5.672399 5.018679 9.030435 2.509818 6.550106 4.349036 9.604249 0.000000 5.843398 7.713517 7.680486 6.591372 6.643282 8.025767 3.945801 7.390206 6.825360 9.385740 9.376713 7.242469 3.444180 7.201504 3.442723 7.787968 2.181197 7.431309 2.181296 8.002659 1.096251 7.833823 6.760153 6.746445 7.881893 10.171010 9.461545 9.736601 10.130820 9.780269 9.447168 6.343359 8.124455 7.267721 4.347661 7.159614 4.340226 8.178950 2.513972 7.573548 2.513627 8.545519 0.000000 7.826938 5.840822 7.832479 6.628008 8.265528 6.589449 7.489350 3.944592 9.459986 6.809109 9.432349 7.568649 6.352347 3.443133 8.639550 3.443851 6.571625 2.181142 8.804959 2.181148 7.860444 1.096209 9.483027 10.261614 9.827761 6.735621 6.724063 7.869056 9.450734 9.754148 10.267984 6.776353 7.513514 8.530588 5.495603 4.342818 9.554316 4.350116 5.934340 2.513268 9.810929 2.512878 8.264453 0.000000 C16H22O3Si3 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 0 0 0 324.4258999999998 AuxInfo=1/0/N:11,12,9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:44SiSiSiOOOC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s1;s2;s3;s3;s7;s8;s7;s8;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2411080 0.2010590 0.1450783 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= 17766 NPrTT= 86430 LenC2= 15490 LenP2D= 45356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.11D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 277 277 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1715.02136443216 -1715.20766863411 -0.186304201945 -1715.67336876701 -0.465700132903 -1715.70352047149 -0.030151704478 -1715.72240986677 -0.018889395282 -1715.72311401029 -0.000704143515 -1715.72323898148 -0.000124971190 -1715.72324530728 -0.000006325797 -1715.72329838083 -0.000053073551 -1715.72329887424 -0.000000493410 -1715.72329916811 -0.000000293874 -1715.72329963817 -0.000000470058 -1715.72329964790 -0.000000009733 -1715.72329964869 -0.000000000788 -1715.72329964889 -0.000000000199 -1715.72329964881 0.000000000082 -1715.72329965 16 1.708175875813e+03 -8.603656304339e+03 2.899387478786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048208. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.87D+02 6.73D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 7.77D+01 2.26D+00. 132 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.56D-01 6.81D-02. 132 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 6.27D-05 7.77D-04. 83 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.57D-08 1.46D-05. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 4.74D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.26D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 625 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.257 -17.805 264.021 -4.256 14.638 203.269 387.370 -49.590 450.647 -10.034 18.640 356.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5177.700S Fri May 5 11:02:10 2017 -65.50246 -65.50129 -65.50009 -18.73917 -18.73843 -18.73566 -9.90977 -9.90950 -9.90835 -9.90739 -9.90731 -9.90700 -9.90655 -9.90551 -9.90391 -9.90271 -9.89862 -9.89600 -9.87489 -9.87452 -9.87438 -9.87320 -5.11766 -5.11644 -5.11517 -3.53070 -3.52943 -3.52848 -3.52819 -3.52726 -3.52607 -3.52572 -3.52455 -3.52318 -0.89499 -0.85962 -0.85708 -0.77256 -0.76964 -0.67451 -0.67376 -0.67174 -0.67062 -0.63996 -0.63059 -0.62714 -0.61730 -0.54363 -0.54327 -0.54011 -0.53878 -0.49373 -0.48901 -0.46204 -0.45438 -0.41607 -0.40710 -0.40045 -0.39678 -0.39277 -0.38128 -0.37299 -0.37089 -0.36918 -0.36745 -0.36222 -0.35848 -0.35696 -0.35634 -0.35101 -0.34634 -0.34348 -0.34229 -0.33789 -0.32773 -0.32390 -0.31664 -0.30860 -0.30449 -0.29984 -0.29665 -0.29136 -0.28476 -0.25268 -0.24997 -0.24127 -0.23879 -0.22926 -0.22692 -0.22519 -0.22383 -0.22285 -0.04885 -0.04605 -0.03941 -0.03578 0.02375 0.02575 0.03081 0.06585 0.07102 0.07473 0.08116 0.09019 0.09329 0.10470 0.10727 0.11038 0.11570 0.12603 0.12818 0.13204 0.13275 0.13613 0.14090 0.14236 0.14420 0.14604 0.15134 0.15505 0.15747 0.16784 0.16858 0.17083 0.17756 0.18141 0.18220 0.18877 0.19140 0.19463 0.19923 0.20559 0.21575 0.22346 0.23124 0.23441 0.24360 0.25277 0.25928 0.26227 0.26659 0.26990 0.27502 0.27797 0.28099 0.28261 0.28598 0.28898 0.29027 0.29793 0.29904 0.30122 0.30581 0.32563 0.33474 0.34267 0.34587 0.35187 0.35873 0.36305 0.36664 0.37038 0.37426 0.37566 0.38855 0.39232 0.39544 0.40228 0.40719 0.41238 0.41485 0.41970 0.42838 0.43371 0.43921 0.44029 0.44342 0.44896 0.45365 0.45675 0.46612 0.47622 0.48472 0.49526 0.51075 0.52166 0.53372 0.54227 0.55283 0.55870 0.57717 0.58694 0.60739 0.61537 0.61983 0.62263 0.62798 0.63490 0.66731 0.67360 0.70276 0.72108 0.73624 0.74524 0.76259 0.78938 0.82429 0.84285 0.85471 0.86915 0.88069 0.88640 0.89778 0.90151 0.90565 0.91244 0.92146 0.94032 0.94833 0.95834 0.97101 0.97832 0.99317 1.00022 1.00914 1.01820 1.03035 1.03860 1.04397 1.06273 1.07120 1.09352 1.09782 1.10480 1.10672 1.11083 1.12472 1.13120 1.13412 1.15389 1.16739 1.17654 1.17661 1.18569 1.19344 1.26151 1.28217 1.31542 1.36127 1.47929 1.49535 1.52211 1.53940 1.68630 4.88989 4.94489 4.95553 4.98204 5.01161 5.03188 5.05059 5.08453 5.13196 5.52485 5.58220 5.58515 22.33062 22.34990 22.54401 22.55037 22.55192 22.55675 22.58888 22.59522 22.60968 22.61398 22.65103 22.65766 22.67311 22.68130 22.77671 22.78765 41.49866 41.50414 41.56162 142.85222 142.91931 142.92567 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 42 43 44 Si Si Si O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.563629 1.568011 1.576651 -0.946247 -0.929706 -0.949587 -0.215071 -0.233379 -1.041512 -1.032322 -1.043246 -1.046311 -0.293149 -0.317379 -0.306540 -0.294076 -0.227049 -0.233534 -0.234831 -0.222345 -0.233420 -0.230747 0.248404 0.244592 0.249681 0.247867 0.246075 0.247176 0.241905 0.250186 0.243491 0.259441 0.238728 0.244217 0.264485 0.243069 0.227738 0.255563 0.229165 0.228742 0.226729 0.227844 0.228130 0.228930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Si Si Si O O O C C C C C C C C C C C C C C C C 1.563629 1.568011 1.576651 -0.946247 -0.929706 -0.949587 -0.215071 -0.233379 -0.298835 -0.291203 -0.307663 -0.303925 -0.028664 -0.074310 -0.078802 -0.038513 0.002116 -0.004792 -0.008102 0.005499 -0.005290 -0.001818 0.00000 -3.68243156e-02 1.47541014e-01 2.34541456e-01 2.36257497e+02 -1.78049055e+01 2.64021492e+02 -4.25647988e+00 1.46379664e+01 2.03269317e+02 -12.5373 -8.2910 -5.9852 -0.0012 0.0003 0.0015 7.8574 17.5632 21.8904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.4927 17.1263 21.5941 28.5033 33.6052 64.7994 82.6371 92.0112 101.1570 118.1634 125.7856 133.2425 137.6081 146.8667 158.1176 166.8411 176.1611 178.2367 188.0730 206.5454 226.7010 241.0977 249.0183 285.5693 303.7416 306.9588 318.2526 380.4308 391.1889 392.6885 399.1859 471.1038 478.1985 486.5845 506.4864 559.9300 571.5470 614.4649 615.1216 672.0748 675.8141 696.8043 706.4843 709.1105 721.4541 729.5869 744.5596 756.6132 770.3152 806.3477 838.6090 845.5428 853.0579 860.9071 861.3163 864.1636 872.1497 877.5587 905.3567 916.2993 928.3843 930.7723 951.9079 959.5656 982.1938 984.1564 987.4241 988.1034 1001.8616 1002.5112 1024.2835 1025.1806 1074.0995 1075.6464 1109.7310 1112.9490 1172.7915 1172.8923 1193.3457 1195.2396 1306.6211 1307.3936 1309.1901 1310.7459 1311.6441 1315.5756 1367.3704 1367.7231 1419.1850 1419.4464 1435.2205 1437.0150 1437.8687 1438.6028 1440.5303 1441.1987 1444.5544 1451.9714 1469.6835 1470.0986 1578.0320 1578.6205 1599.9377 1600.1906 2990.6620 2993.7288 2994.1739 2994.8658 3094.7693 3098.5365 3098.7029 3100.0184 3100.9895 3103.8071 3104.8989 3106.9162 3109.3737 3111.2923 3121.0482 3122.2259 3132.1632 3134.1524 3143.7105 3145.5882 3159.5233 3160.1241 3.7054 5.2794 4.6182 3.9377 3.9207 4.6764 3.9968 3.6462 3.3818 1.0445 1.0418 1.0353 1.1368 2.3116 2.7875 3.0181 3.3626 3.0170 3.8276 4.0862 5.6870 5.8449 5.7749 5.9792 5.9003 5.9186 5.7694 5.3508 2.9093 2.7809 6.0503 6.0315 4.6092 4.4115 5.6922 5.3096 5.5986 6.4311 6.3874 4.6368 5.5556 4.3806 1.7858 1.8116 2.2146 3.2147 2.0267 2.1805 3.9258 1.2418 1.5250 1.9410 1.4371 1.2569 1.4822 1.2654 1.5753 4.6026 1.7674 1.6164 1.3780 1.3669 10.2404 9.5791 1.4145 1.4149 6.1061 5.6103 1.3180 1.3195 2.7709 2.7831 1.6898 1.6889 2.9676 2.9642 1.0564 1.0567 1.1255 1.1264 1.2374 1.2926 1.2280 1.3802 1.2659 1.2007 5.6248 5.5690 2.1350 2.1297 1.0505 1.0506 1.0512 1.0507 1.0534 1.0520 1.0475 1.0462 2.0587 2.0566 5.6191 5.6183 5.8588 5.8235 1.0347 1.0343 1.0346 1.0345 1.0982 1.0980 1.0978 1.0981 1.0986 1.0988 1.0985 1.0989 1.0875 1.0871 1.0861 1.0861 1.0914 1.0911 1.0961 1.0958 1.1016 1.1015 0.0002 0.0009 0.0013 0.0019 0.0026 0.0116 0.0161 0.0182 0.0204 0.0086 0.0097 0.0108 0.0127 0.0294 0.0411 0.0495 0.0615 0.0565 0.0798 0.1027 0.1722 0.2002 0.2110 0.2873 0.3207 0.3286 0.3443 0.4563 0.2623 0.2527 0.5680 0.7887 0.6210 0.6154 0.8603 0.9808 1.0775 1.4306 1.4239 1.2340 1.4950 1.2532 0.5251 0.5367 0.6792 1.0082 0.6620 0.7354 1.3725 0.4757 0.6319 0.8176 0.6162 0.5489 0.6478 0.5568 0.7060 2.0884 0.8536 0.7996 0.6998 0.6977 5.4671 5.1967 0.8040 0.8074 3.5077 3.2273 0.7794 0.7813 1.7128 1.7234 1.1486 1.1513 2.1533 2.1633 0.8561 0.8565 0.9443 0.9481 1.2446 1.3017 1.2401 1.3972 1.2831 1.2244 6.1963 6.1379 2.5335 2.5282 1.2750 1.2782 1.2805 1.2812 1.2879 1.2874 1.2879 1.2995 2.6199 2.6187 8.2441 8.2492 8.8361 8.7858 5.4524 5.4618 5.4649 5.4670 6.1969 6.2109 6.2105 6.2175 6.2244 6.2368 6.2396 6.2497 6.1950 6.2000 6.2333 6.2380 6.3084 6.3146 6.3823 6.3884 6.4791 6.4813 0.0272 0.0769 0.0821 0.2786 0.3954 0.0860 0.3987 0.5306 0.6271 0.0026 0.0648 0.0475 0.1153 0.1531 0.2455 0.4186 0.2935 0.2237 0.1899 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