Gaussian 09 GINC-KIMIK2032 CBGUSER 000249060 EM64L-G09RevD.01 4-Feb-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 340.34069999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,9,10,17,18,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSiOOO1O1C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;;;s7;s8;s7;s8;s3s5s9;s4s6s10;s1s9;s1s10;s11;s12;s13;s14;s19s21;s20s22;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8243.inp" -scrdir="/scratch/" chk=000249060.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249060 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 32 28 16 16 16 16 12 12 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 31.9720718 27.9769284 15.9949146 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 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 0 0 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 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 1 1 2 2 2 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 24 17 18 3 4 7 8 15 16 15 16 11 13 12 14 15 17 25 26 16 18 27 28 19 29 20 30 21 31 22 32 33 34 35 36 23 37 24 38 23 39 24 40 41 42 1.8235 1.8185 1.6293 1.6476 1.8409 1.8427 1.3605 1.3534 1.202 1.206 1.4056 1.4071 1.4056 1.4069 1.5106 1.5192 1.1154 1.1157 1.5075 1.5194 1.1144 1.1171 1.3996 1.097 1.3995 1.0964 1.3988 1.0935 1.399 1.0937 1.1066 1.1084 1.1117 1.108 1.398 1.0882 1.3982 1.0881 1.3989 1.0878 1.3987 1.0879 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 3 4 4 7 2 2 2 2 11 2 2 12 15 15 15 17 17 25 16 16 16 18 18 27 7 7 19 8 8 20 7 7 21 8 8 22 3 3 5 4 4 6 1 1 1 9 9 33 1 1 1 10 10 35 11 11 23 12 12 24 13 13 23 14 14 24 19 19 21 20 20 22 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 4 7 8 7 8 8 15 16 11 13 13 12 14 14 17 25 26 25 26 26 18 27 28 27 28 28 19 29 29 20 30 30 21 31 31 22 32 32 5 9 9 6 10 10 9 33 34 33 34 34 10 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 104.6585 106.6394 110.451 108.1035 108.2024 109.3002 113.8966 162.0629 154.2555 121.2321 119.3596 119.4081 121.4111 119.2019 119.387 112.3814 108.4681 108.9668 111.1365 109.8813 105.7676 110.6882 108.5111 110.5701 110.4709 111.1988 105.2381 120.1507 120.65 119.1993 120.1782 120.6159 119.2057 120.1912 120.7166 119.0921 120.1946 120.7282 119.0771 118.6335 112.5569 128.7 119.0128 112.4533 128.5334 105.3093 110.2624 111.6205 111.2309 111.6054 106.8827 110.986 105.8008 111.3252 110.3888 111.8118 106.2516 120.142 119.8201 120.0378 120.1353 119.8548 120.0098 120.0809 119.9634 119.9557 120.0934 119.942 119.9645 120.027 120.0115 119.9615 120.0113 120.0156 119.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 4 7 8 3 7 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 2 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 17 17 25 25 26 26 15 15 15 25 25 25 26 26 26 18 18 27 27 28 28 16 16 16 27 27 27 28 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 16 16 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 9 33 34 10 35 36 15 15 15 16 16 16 11 13 11 13 11 13 12 14 12 14 12 14 5 9 6 10 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 3 5 3 5 3 5 1 33 34 1 33 34 1 33 34 4 6 4 6 4 6 1 35 36 1 35 36 1 35 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 -156.2979 83.6178 -35.0228 88.9573 -151.2844 -36.2793 48.1669 -69.182 165.5948 32.3767 151.2035 -84.2571 7.9415 -171.9057 -108.4391 71.7136 129.8089 -50.0384 -102.2765 77.6736 13.4252 -166.6247 134.5678 -45.4821 74.4785 -108.9983 76.407 -103.8373 -179.6917 0.2156 0.1555 -179.9373 179.6792 -0.1846 -0.1709 179.9653 -179.8832 -0.0423 0.1667 -179.9923 179.8754 0.0324 -0.1734 179.9835 61.372 -122.5388 -175.3523 0.737 -60.6616 115.4276 50.9616 170.4044 -70.3233 -70.8071 48.6356 167.908 172.4745 -68.0828 51.1896 118.5821 -61.6911 -120.0407 59.6862 -5.099 174.6278 -76.8614 166.1573 48.1015 162.9252 45.9439 -72.1119 46.4573 -70.524 171.4201 -0.061 179.9 -179.9696 -0.0085 -0.0719 179.8392 -179.915 -0.004 0.0916 -179.892 179.9576 -0.026 0.0851 -179.8859 179.9308 -0.0403 -0.0197 179.9547 -179.9807 -0.0062 -0.018 179.9385 -179.9289 0.0276 0.0044 -179.9701 179.988 0.0135 0.0113 -179.9452 179.9824 0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 88966 LenC2= 15542 LenP2D= 47173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.16D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00290 0.00327 0.00472 0.00718 0.00859 0.01491 0.01649 0.01816 0.01835 0.02005 0.02027 0.02040 0.02054 0.02056 0.02071 0.02090 0.02100 0.02103 0.02105 0.02106 0.02107 0.02109 0.02110 0.02133 0.02161 0.02313 0.03109 0.04144 0.04382 0.04921 0.05126 0.05310 0.05485 0.05697 0.06058 0.06897 0.07868 0.08895 0.09440 0.09584 0.09981 0.11087 0.11536 0.11661 0.12010 0.13669 0.14105 0.14422 0.15396 0.15841 0.15996 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16026 0.16061 0.16975 0.20361 0.21073 0.21819 0.22000 0.22010 0.22057 0.22557 0.23031 0.23192 0.23385 0.23649 0.23665 0.24071 0.24409 0.24760 0.25535 0.27271 0.30161 0.31069 0.31187 0.31733 0.32030 0.32095 0.32199 0.32287 0.32498 0.32823 0.32914 0.32994 0.33727 0.33740 0.34120 0.34416 0.34456 0.34994 0.35010 0.35024 0.35045 0.35063 0.35230 0.38055 0.40239 0.41369 0.41437 0.41670 0.43534 0.44846 0.44856 0.45309 0.45643 0.45684 0.45863 0.45874 0.47037 0.47673 0.53913 0.54331 1.01251 1.06138 RFO step: Lambda=-2.43563975D-08. 1 2 3 0.00190553 0.00000187 0.00000000 0.00000112 0.00000007 0.00000007 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 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 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 3.61017 3.59533 3.31766 3.37037 3.56616 3.56772 2.62181 2.60872 2.36013 2.37481 2.68462 2.69406 2.68854 2.69100 2.88371 2.91196 2.08451 2.09426 2.87725 2.92294 2.09452 2.07929 2.67176 2.07013 2.66900 2.06990 2.66767 2.07426 2.66984 2.07249 2.08323 2.07819 2.08256 2.08362 2.67034 2.07049 2.67274 2.07066 2.67304 2.07046 2.67119 2.07050 2.07124 2.07137 1.77759 1.72822 2.07399 1.85469 1.80783 2.02147 1.97093 2.42423 2.24387 2.16771 2.03986 2.07520 2.14093 2.06636 2.07460 1.97925 1.87661 1.88374 1.94782 1.88895 1.88441 1.91832 1.89269 1.91572 1.89564 1.93912 1.90157 2.09785 2.09298 2.09235 2.09969 2.08721 2.09625 2.10635 2.10108 2.07574 2.10558 2.09831 2.07929 2.15745 1.94869 2.17587 2.15578 1.97376 2.15279 1.90799 1.88908 1.89201 1.92453 1.93095 1.91845 1.97866 1.83361 1.88568 1.92564 1.93573 1.90042 2.10305 2.08425 2.09588 2.10106 2.08680 2.09532 2.09364 2.09046 2.09908 2.09460 2.09053 2.09805 2.09025 2.09753 2.09541 2.09081 2.09703 2.09534 -2.65535 1.53113 -0.54910 1.66229 -2.51701 -0.49043 1.44266 -0.49511 -2.73950 0.85946 3.00147 -1.11400 0.11176 -3.06139 -1.78170 1.32834 2.30123 -0.87191 -1.17352 1.91266 0.72577 -2.47124 2.80625 -0.39076 0.59883 -2.59262 0.50545 -2.59283 3.11305 -0.02840 0.00360 -3.13784 -3.11036 0.02671 0.00143 3.13849 3.09229 -0.05799 0.00636 3.13926 -3.09116 0.04723 -0.00283 3.13556 0.92509 -2.26700 3.08702 -0.10506 -1.16734 1.92376 1.07162 -3.13674 -1.01071 -1.05095 1.02387 -3.13328 -3.12211 -1.04728 1.07874 2.11525 -0.98311 -2.09804 1.08678 -0.02248 -3.12084 -1.14813 3.08409 0.97684 3.06698 1.01602 -1.09123 0.97570 -1.07526 3.10067 -0.00591 3.13958 3.13553 -0.00216 -0.00563 3.13660 -3.13849 0.00374 -0.00419 3.13731 -3.14132 0.00019 -0.00147 3.13950 -3.13990 0.00108 0.00312 -3.13851 3.14079 -0.00084 0.00126 -3.14020 -3.14098 0.00075 0.00192 -3.13964 -3.13959 0.00204 0.00228 -3.13945 -3.13869 0.00277 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00005 0.00003 -0.00005 -0.00004 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00059 0.00022 0.00024 -0.00022 -0.00013 0.00017 0.00022 0.00005 0.00009 -0.00014 -0.00021 -0.00003 -0.00010 0.00012 -0.00016 0.00005 -0.00023 0.00001 -0.00014 0.00007 -0.00008 0.00006 0.00008 0.00007 0.00009 0.00007 0.00009 -0.00006 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00008 -0.00006 -0.00006 0.00002 0.00011 0.00001 0.00010 0.00005 0.00013 0.00027 0.00025 0.00025 0.00026 0.00024 0.00024 0.00022 0.00020 0.00020 -0.00001 0.00002 -0.00006 -0.00002 -0.00009 -0.00012 0.00019 0.00016 -0.00003 -0.00001 0.00004 0.00006 -0.00015 -0.00007 0.00000 0.00008 -0.00004 0.00002 -0.00008 -0.00002 0.00001 0.00002 0.00004 0.00006 0.00006 0.00000 0.00004 -0.00002 0.00011 0.00010 0.00003 0.00001 -0.00001 0.00009 -0.00001 0.00028 0.00001 0.00003 0.00004 0.00008 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00007 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00024 -0.00021 0.00007 -0.00012 0.00001 0.00002 0.00016 -0.00077 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00025 -0.00007 -0.00007 -0.00004 0.00002 -0.00010 -0.00003 0.00007 -0.00007 0.00014 -0.00001 -0.00010 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00011 -0.00009 -0.00001 -0.00007 0.00008 -0.00003 0.00000 0.00003 -0.00005 0.00006 -0.00002 -0.00016 0.00003 -0.00005 0.00008 0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00006 -0.00009 -0.00006 -0.00005 -0.00046 -0.00039 -0.00032 -0.00018 -0.00035 -0.00041 -0.00209 -0.00178 -0.00222 -0.00190 -0.00216 -0.00185 0.00218 0.00208 0.00252 0.00242 0.00239 0.00228 0.00084 0.00054 -0.00057 -0.00047 0.00040 0.00067 0.00008 0.00035 -0.00036 -0.00039 -0.00007 -0.00009 -0.00015 -0.00050 -0.00005 -0.00040 0.00013 0.00004 0.00003 -0.00006 -0.00027 -0.00057 -0.00021 -0.00051 -0.00040 -0.00071 0.00017 0.00013 0.00012 0.00012 0.00008 0.00007 0.00025 0.00021 0.00020 0.00063 0.00074 0.00082 0.00092 0.00070 0.00081 0.00038 0.00038 0.00026 0.00023 0.00024 0.00012 0.00027 0.00027 0.00015 -0.00002 0.00002 -0.00029 -0.00025 0.00004 -0.00001 0.00038 0.00033 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00009 0.00010 -0.00005 0.00002 -0.00010 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00007 0.00000 0.00010 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 3.61016 3.59542 3.31765 3.37065 3.56617 3.56775 2.62184 2.60880 2.36011 2.37479 2.68461 2.69406 2.68854 2.69101 2.88371 2.91192 2.08452 2.09427 2.87723 2.92287 2.09455 2.07930 2.67177 2.07014 2.66899 2.06988 2.66767 2.07427 2.66985 2.07248 2.08323 2.07818 2.08255 2.08362 2.67034 2.07049 2.67274 2.07066 2.67305 2.07047 2.67118 2.07050 2.07124 2.07137 1.77760 1.72846 2.07378 1.85476 1.80772 2.02148 1.97095 2.42439 2.24310 2.16765 2.03992 2.07521 2.14093 2.06634 2.07461 1.97950 1.87653 1.88366 1.94778 1.88897 1.88431 1.91828 1.89275 1.91566 1.89578 1.93911 1.90147 2.09785 2.09299 2.09234 2.09971 2.08717 2.09627 2.10635 2.10108 2.07575 2.10557 2.09831 2.07930 2.15742 1.94880 2.17579 2.15576 1.97369 2.15287 1.90796 1.88908 1.89204 1.92449 1.93101 1.91844 1.97850 1.83365 1.88563 1.92572 1.93581 1.90043 2.10305 2.08427 2.09587 2.10105 2.08682 2.09532 2.09364 2.09048 2.09907 2.09460 2.09054 2.09804 2.09026 2.09752 2.09540 2.09082 2.09703 2.09533 -2.65537 1.53118 -0.54905 1.66219 -2.51707 -0.49048 1.44220 -0.49550 -2.73982 0.85928 3.00112 -1.11441 0.10966 -3.06317 -1.78391 1.32644 2.29907 -0.87376 -1.17134 1.91474 0.72829 -2.46882 2.80864 -0.38847 0.59967 -2.59209 0.50488 -2.59329 3.11345 -0.02773 0.00369 -3.13749 -3.11072 0.02632 0.00136 3.13840 3.09213 -0.05849 0.00631 3.13887 -3.09103 0.04727 -0.00280 3.13550 0.92481 -2.26757 3.08681 -0.10557 -1.16774 1.92306 1.07180 -3.13660 -1.01059 -1.05083 1.02395 -3.13322 -3.12186 -1.04707 1.07894 2.11588 -0.98237 -2.09723 1.08771 -0.02178 -3.12003 -1.14776 3.08447 0.97710 3.06721 1.01626 -1.09111 0.97596 -1.07499 3.10082 -0.00593 3.13960 3.13524 -0.00241 -0.00560 3.13659 -3.13811 0.00408 -0.00420 3.13728 -3.14131 0.00017 -0.00147 3.13951 -3.13980 0.00118 0.00307 -3.13849 3.14069 -0.00087 0.00126 -3.14019 -3.14093 0.00081 0.00198 -3.13964 -3.13949 0.00207 0.00226 -3.13947 -3.13871 0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.009016 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.690946e-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 R41 R42 R43 R44 1 1 2 2 2 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 24 17 18 3 4 7 8 15 16 15 16 11 13 12 14 15 17 25 26 16 18 27 28 19 29 20 30 21 31 22 32 33 34 35 36 23 37 24 38 23 39 24 40 41 42 1.9104 1.9026 1.7556 1.7835 1.8871 1.888 1.3874 1.3805 1.2489 1.2567 1.4206 1.4256 1.4227 1.424 1.526 1.5409 1.1031 1.1082 1.5226 1.5468 1.1084 1.1003 1.4138 1.0955 1.4124 1.0953 1.4117 1.0977 1.4128 1.0967 1.1024 1.0997 1.102 1.1026 1.4131 1.0957 1.4144 1.0957 1.4145 1.0956 1.4135 1.0957 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 3 3 3 4 4 7 2 2 2 2 11 2 2 12 15 15 15 17 17 25 16 16 16 18 18 27 7 7 19 8 8 20 7 7 21 8 8 22 3 3 5 4 4 6 1 1 1 9 9 33 1 1 1 10 10 35 11 11 23 12 12 24 13 13 23 14 14 24 19 19 21 20 20 22 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 4 7 8 7 8 8 15 16 11 13 13 12 14 14 17 25 26 25 26 26 18 27 28 27 28 28 19 29 29 20 30 30 21 31 31 22 32 32 5 9 9 6 10 10 9 33 34 33 34 34 10 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 101.8482 99.0199 118.8309 106.2657 103.5813 115.8217 112.9258 138.8981 128.5642 124.2006 116.8751 118.9002 122.6662 118.3935 118.866 113.4026 107.5216 107.9302 111.6018 108.2287 107.9688 109.9115 108.4429 109.7628 108.6124 111.1032 108.9517 120.1981 119.919 119.8829 120.3037 119.5881 120.1063 120.6852 120.383 118.9313 120.6411 120.2242 119.1344 123.6127 111.6518 124.6684 123.517 113.0881 123.3456 109.3196 108.2363 108.4044 110.2677 110.6353 109.9193 113.3687 105.0584 108.0415 110.3311 110.9094 108.8862 120.4961 119.4187 120.0848 120.3819 119.5648 120.0533 119.957 119.7745 120.2685 120.0116 119.7787 120.2096 119.7625 120.1794 120.0581 119.7948 120.1512 120.054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 4 7 8 3 7 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 2 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 17 17 25 25 26 26 15 15 15 25 25 25 26 26 26 18 18 27 27 28 28 16 16 16 27 27 27 28 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 17 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 16 16 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 9 33 34 10 35 36 15 15 15 16 16 16 11 13 11 13 11 13 12 14 12 14 12 14 5 9 6 10 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 3 5 3 5 3 5 1 33 34 1 33 34 1 33 34 4 6 4 6 4 6 1 35 36 1 35 36 1 35 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 -152.1404 87.7272 -31.4612 95.2421 -144.2138 -28.0993 82.6582 -28.3675 -156.962 49.2432 171.9717 -63.8277 6.4033 -175.4047 -102.0836 76.1084 131.851 -49.957 -67.2377 109.5874 41.5834 -141.5916 160.7862 -22.3887 34.3106 -148.5464 28.96 -148.558 178.3644 -1.627 0.2066 -179.7848 -178.2103 1.5302 0.0817 179.8222 177.1751 -3.3228 0.3644 179.8664 -177.1102 2.7062 -0.1621 179.6544 53.0035 -129.8895 176.8735 -6.0195 -66.8835 110.2235 61.3996 -179.7217 -57.9093 -60.2151 58.6636 -179.524 -178.8836 -60.0049 61.8075 121.1948 -56.3281 -120.2091 62.268 -1.2882 -178.8111 -65.7833 176.7054 55.9688 175.725 58.2136 -62.523 55.9032 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.34069999999974 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8.154276 7.880637 0.000000 2.487114 3.743068 2.606002 3.430644 4.001130 2.460788 5.377759 4.546939 2.185940 3.400294 5.866766 4.371997 6.469161 5.850093 2.813065 2.770942 1.099730 2.873079 7.246717 5.562628 7.740718 6.784808 8.080690 6.665009 3.110049 2.513963 4.197502 4.079218 5.378278 3.608625 6.498284 6.320059 1.802986 0.000000 2.433870 5.869384 5.507281 4.408418 6.117586 4.023536 6.878049 7.156203 5.104810 2.188939 7.252596 7.095686 7.649316 8.501813 5.458982 3.473429 3.810353 1.102044 8.296965 8.377042 8.641961 9.596759 8.938653 9.543634 5.403739 5.948623 2.498327 2.553871 6.956227 6.205648 7.680159 8.812060 4.059545 3.890170 0.000000 2.476869 5.203933 4.687096 3.962444 5.826890 2.740235 6.619737 6.142745 4.331560 2.196706 7.190596 5.823558 7.445704 7.549900 4.872252 2.739631 2.843715 1.102605 8.418063 7.007870 8.634062 8.495804 9.072950 8.262082 4.899546 4.923075 2.535427 3.112296 6.872397 4.839593 7.345485 8.035934 3.013658 2.569890 1.793567 0.000000 7.239220 5.103656 5.568774 5.873609 4.471077 8.031761 3.445681 6.420865 6.859110 7.578538 2.172824 7.786237 3.916546 6.307017 5.419473 7.141430 7.682492 8.217512 1.095655 8.841020 3.440115 7.575146 2.179333 8.753421 6.969417 7.464163 8.465487 6.860905 2.497806 8.137158 5.014097 5.409665 8.706064 7.803131 8.780132 9.004885 0.000000 8.016392 5.086130 5.536252 5.604644 7.798107 4.574032 6.566388 3.448504 7.107221 6.918413 7.781184 2.173170 6.729571 3.918723 6.818476 5.493385 6.858549 7.549496 8.928293 1.095747 8.032323 3.440340 9.044178 2.180210 8.201832 6.715739 7.054103 7.604040 7.965632 2.502465 6.029685 5.015364 7.369425 5.825351 8.578680 7.091891 9.865864 0.000000 8.646241 5.005730 6.545261 5.462921 7.002908 7.538828 3.455348 5.474701 8.715548 7.438378 3.928396 6.672079 2.174713 5.100930 7.274626 6.764951 9.013714 8.711166 3.441114 7.404585 1.095643 6.034921 2.182579 7.130697 9.306874 9.198297 7.873486 6.849666 5.023840 7.207466 2.486774 4.380044 10.111530 8.603428 9.351022 9.359209 4.349179 8.383557 0.000000 9.447921 5.029071 5.929612 6.426380 7.451409 6.961051 5.309908 3.454390 8.073936 8.677141 6.250810 3.926717 5.114278 2.175808 7.080910 7.213068 8.536913 9.562618 6.907189 3.441444 5.907088 1.095662 6.760265 2.181081 8.989968 7.778499 9.123471 8.859504 6.715062 5.022057 4.704380 2.490939 9.371200 7.792397 10.607709 9.553323 7.769012 4.348759 6.128878 0.000000 8.756653 5.825516 6.906266 6.437498 6.501056 8.703099 3.941594 6.763043 8.681504 8.279793 3.446918 8.124573 3.440473 6.405572 7.183934 7.793768 9.267315 9.285201 2.180676 9.009729 2.180662 7.502689 1.096053 8.740694 8.999908 9.253337 8.937992 7.519218 4.348018 8.607266 4.337444 5.460003 10.353995 9.144557 9.837035 10.072889 2.513313 10.051360 2.515767 7.535025 0.000000 9.667040 5.827511 6.512717 6.849544 8.491791 6.540726 6.767510 3.941715 8.391839 8.685400 7.900462 3.445418 6.684376 3.441301 7.778075 7.186558 8.530215 9.464931 8.806626 2.181570 7.740795 2.179791 8.741326 1.096120 9.426646 7.946091 8.935306 9.153026 8.235576 4.349385 6.025408 4.338929 9.172472 7.608409 10.523642 9.183200 9.725654 2.513670 7.950408 2.513790 9.619686 0.000000 0.2443315 0.1744369 0.1326529 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= 277 277 277 277 278 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 88966 LenC2= 15376 LenP2D= 46457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1683.16855271519 -1683.18273442473 -0.014181709549 -1683.50481391193 -0.322079487196 -1682.43324437077 1.071569541160 -1683.59044530885 -1.157200938075 -1683.69523747177 -0.104792162921 -1683.69701907059 -0.001781598819 -1683.69711209854 -0.000093027952 -1683.69713873748 -0.000026638946 -1683.69714439092 -0.000005653437 -1683.69700620667 0.000138184254 -1683.69700710575 -0.000000899081 -1683.69700704338 0.000000062366 -1683.69700775345 -0.000000710072 -1683.69700778045 -0.000000026999 -1683.69700778457 -0.000000004117 -1683.69700778480 -0.000000000229 -1683.69700778478 0.000000000020 -1683.69700778486 -0.000000000081 -1683.69700778 19 1.678332501361e+03 -8.784238983839e+03 3.010288218555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08550254e-01 -4.36262283e-01 -4.20811892e-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 42 16 14 8 8 8 8 6 6 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 0.014840402 0.027232121 0.011596487 -0.034561108 -0.000410841 -0.004754445 0.017241959 -0.012953029 0.021435670 0.005922105 0.010754919 -0.019958455 0.005874923 0.062356042 0.038227948 0.023907364 -0.065800417 -0.021945130 -0.000631203 -0.000177674 0.001007928 -0.001153832 0.000508963 -0.001432419 0.004763018 -0.009660039 0.026312556 -0.004345618 0.014715951 -0.019294488 0.007888831 0.002787641 0.008275610 0.008257956 -0.002697504 -0.006725064 -0.002997988 -0.004529298 -0.005168683 -0.003836989 0.004412536 0.004842969 -0.005180609 -0.040375121 -0.020087484 -0.016884170 0.047368017 0.011552179 -0.000960787 -0.025692591 -0.002097612 0.018324986 -0.001638040 -0.020520724 0.002260635 0.007296939 0.005242199 0.003241151 -0.007353004 -0.004527126 -0.006261912 -0.001738831 -0.007420806 -0.007142267 0.001761915 0.006722060 -0.005483320 0.008106985 -0.001407308 -0.005203596 -0.008314556 0.001141222 -0.003793695 0.000377766 -0.006381048 0.000503022 0.004256131 -0.003518261 0.001330248 -0.004361596 0.002614914 0.003910469 -0.009827706 0.000213713 0.000235908 -0.001602452 0.000380318 0.000487754 0.001559720 -0.000771403 -0.000352593 -0.002702580 -0.000831503 -0.000472645 0.002658748 0.000385979 -0.001973364 0.001177355 0.001371047 0.000724613 0.003893529 0.002528160 -0.004057643 -0.002527801 0.002164149 -0.002322807 0.001537115 0.001231025 0.000875529 0.004167243 0.002842850 0.001407283 -0.004381223 -0.002576813 -0.003955710 -0.000214711 -0.003866888 -0.004301590 0.000153336 0.003350053 -0.003118325 0.004198233 -0.000753533 -0.003006384 -0.004322191 0.000600160 0.065800417 0.013669161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1683.73675095704 -1683.73676936752 -0.000018410482 -1683.73676915622 0.000000211297 -1683.73676945324 -0.000000297018 -1683.73676947458 -0.000000021342 -1683.73676947890 -0.000000004313 -1683.73676947896 -0.000000000068 -1683.73676947898 -0.000000000019 -1683.73676948 8 1.676700574114e+03 -8.686072952882e+03 2.962384241136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22733 0.97795 1.00844 1.07131 0.87665 1.81140 1.79493 1.78837 0.20925 0.21213 0.21269 0.86093 0.64619 0.56816 0.94733 0.55171 0.33983 0.74958 1.22050 0.89755 1.08256 0.86041 0.11691 1.97130 1.97937 1.96629 0.01177 0.00729 0.01519 0.40337 0.51536 0.32002 0.08039 0.08994 0.11154 1.13220 0.85967 0.92013 0.90922 1.14403 1.20505 1.12815 0.41262 0.45208 0.40962 1.13229 0.85949 0.93136 0.91457 1.08221 1.22694 1.14445 0.33451 0.44955 0.45206 1.13253 0.85915 0.97629 0.85773 1.24915 1.05070 1.07924 0.40786 0.23866 0.37743 1.13251 0.85916 0.97062 0.87377 1.24992 1.05038 1.08176 0.44670 0.21782 0.38836 1.17435 0.81403 0.72705 0.64335 0.85911 0.90297 0.85294 0.12014 0.10167 0.06562 1.17436 0.81402 0.72675 0.64779 0.89954 0.92042 0.79347 -0.01532 0.05126 0.22557 1.17426 0.81419 0.72714 0.64706 0.85603 0.93333 0.89296 0.09617 0.19152 0.12181 1.17427 0.81419 0.72969 0.63352 0.85201 0.93321 0.89532 0.07139 0.19505 0.13763 1.17443 0.81398 0.75733 0.57394 0.86853 0.87336 0.85668 0.18269 -0.01476 0.21112 1.17442 0.81398 0.75757 0.57321 0.94712 0.89975 0.75168 0.21112 -0.06115 0.21549 1.17441 0.81399 0.75355 0.55618 0.84162 0.91155 0.84681 0.09697 0.11722 0.18471 1.17442 0.81400 0.75477 0.56160 0.89487 0.94094 0.76184 0.05472 0.14431 0.21851 1.17473 0.81399 0.80971 0.25707 0.84885 0.81897 0.73573 0.08353 0.06418 0.11470 1.17472 0.81392 0.81098 0.25216 0.80958 0.84787 0.75022 0.07540 0.05140 0.10752 1.17435 0.81421 0.71703 0.78594 0.93338 0.84635 0.85096 0.25821 0.14914 0.13155 1.17436 0.81425 0.71743 0.77943 0.88756 0.93133 0.80930 0.17808 0.23247 0.14991 1.17442 0.81411 0.75464 0.53358 0.84532 0.90784 0.84968 0.07565 0.14645 0.14252 1.17442 0.81411 0.75441 0.53269 0.89859 0.93433 0.77058 0.00300 0.14040 0.22049 1.17441 0.81412 0.75402 0.53237 0.86134 0.88791 0.85580 0.19481 0.00198 0.17172 1.17441 0.81413 0.75498 0.52560 0.92000 0.90919 0.77594 0.17112 -0.03986 0.23170 1.17444 0.81413 0.75751 0.54185 0.85272 0.90506 0.83780 0.13643 0.12043 0.08504 1.17444 0.81414 0.75801 0.54060 0.90574 0.92993 0.75900 0.04894 0.08708 0.20652 0.50718 0.24461 0.50425 0.25277 0.50561 0.26341 0.50740 0.22903 0.50674 0.18900 0.50841 0.19293 0.51656 0.24050 0.51539 0.22848 0.51178 0.21858 0.50640 0.18841 0.51012 0.22033 0.50727 0.21491 0.51537 0.25070 0.51556 0.25204 0.51583 0.25149 0.51565 0.25175 0.51567 0.25243 0.51567 0.25231 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 S Si O O O O C C 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 0.154326 1.600657 -0.572781 -0.527430 -0.228752 -0.271002 -0.261223 -0.237853 -0.454472 -0.436279 -0.297283 -0.283191 -0.297002 -0.319977 0.278541 0.306224 -0.661131 -0.674120 -0.244200 -0.243021 -0.248483 -0.237204 -0.225408 -0.224394 0.248212 0.242979 0.230982 0.263574 0.304259 0.298661 0.242942 0.256128 0.269640 0.305190 0.269543 0.277824 0.233929 0.232402 0.232674 0.232598 0.231902 0.232016 0.00000 -5.04152066e-01 -6.00029230e-01 -5.18570729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2814 -1.5251 -1.3181 2.3886 -136.7282 -148.5916 -150.4972 -6.4728 -2.1051 -6.4272 8.5441 -3.3193 -5.2249 -6.4728 -2.1051 -6.4272 -120.9806 -21.0124 -35.6295 -99.5982 -25.1599 -21.7278 3.2367 -5.2701 -2.4543 -7.9006 -6166.1108 -3674.5849 -1610.8567 -157.2805 -32.8778 -87.2089 -25.2811 9.3124 -102.9564 -1602.6136 -1176.3354 -1032.8991 -145.1842 -5.8769 -54.6522 0 -1683.7367695 7.945E-9 1.537E-5 6.3523653,-2.4677857,-3.8845797,-4.8123642,-1.5650846,-4.7784445 C01 [X(C18H18O4S1Si1)] -0.5041521 -0.6000292 -0.5185707 @ 0.000003451 -0.000014471 -0.000007724 -0.000003826 -0.000001761 0.000018960 -0.000037396 -0.000050341 0.000019480 -0.000015121 0.000030184 -0.000053578 0.000014245 -0.000044997 -0.000015325 -0.000006916 0.000034200 -0.000005236 0.000013622 0.000008689 0.000018431 -0.000005988 0.000003536 -0.000010392 -0.000006324 -0.000008739 -0.000017354 -0.000004348 0.000000617 0.000011412 -0.000007177 -0.000007941 0.000004419 0.000002819 0.000003058 0.000010761 -0.000000265 0.000003934 -0.000004507 -0.000004645 0.000000864 -0.000006286 0.000032714 0.000085584 0.000029540 0.000028176 -0.000065386 0.000006812 -0.000000873 0.000011950 -0.000006438 -0.000013590 0.000006739 0.000008759 0.000001193 0.000002066 0.000001886 -0.000002981 0.000000603 -0.000001364 0.000001399 -0.000000280 0.000002164 -0.000000107 0.000002555 0.000002851 0.000003441 0.000002578 0.000005015 -0.000001833 0.000002475 -0.000001328 0.000003679 -0.000003464 0.000001831 0.000001203 -0.000002965 -0.000001606 -0.000001283 -0.000000739 -0.000004315 -0.000000819 -0.000000931 -0.000002276 0.000003114 0.000003295 -0.000001843 -0.000003424 -0.000000704 -0.000005202 0.000000846 0.000002938 0.000001203 0.000001463 0.000000858 0.000002429 0.000000086 -0.000006050 -0.000002335 0.000001637 -0.000005844 -0.000000551 0.000000431 -0.000003079 -0.000004585 0.000003904 -0.000003033 -0.000004328 0.000003502 0.000000711 0.000002509 -0.000003726 0.000001193 -0.000000726 0.000001137 0.000004649 0.000003372 -0.000001219 0.000002121 0.000001118 0.000002987 0.000002695 0.000003943 -0.000003187 0.000002631 0.000000403 340.34069999999974 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,9,10,17,18,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSiOOO1O1C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;;;s7;s8;s7;s8;s3s5s9;s4s6s10;s1s9;s1s10;s11;s12;s13;s14;s19s21;s20s22;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000249060 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18O4SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.34069999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,9,10,17,18,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSiOOO1O1C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;;;s7;s8;s7;s8;s3s5s9;s4s6s10;s1s9;s1s10;s11;s12;s13;s14;s19s21;s20s22;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9507.inp" -scrdir="/scratch/" chk=000249060-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 000249060 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 32 28 16 16 16 16 12 12 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 31.9720718 27.9769284 15.9949146 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 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 0 0 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 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| 0.000265 0.000056 0.084544 0.026707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.126942e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2363.2512875713 292 672 292 94 94 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 42 42 42 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 0 340.34069999999974 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,9,10,17,18,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSiOOO1O1C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;;;s7;s8;s7;s8;s3s5s9;s4s6s10;s1s9;s1s10;s11;s12;s13;s14;s19s21;s20s22;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615668 0.000000 3.702833 1.755632 0.000000 3.792231 1.783524 2.691656 0.000000 3.864007 3.464456 2.324462 4.226965 0.000000 3.849149 3.261560 3.374279 2.323979 5.371301 0.000000 5.617680 1.887130 3.136692 2.884950 3.715059 4.951654 0.000000 6.089343 1.887956 2.916057 3.111055 4.936523 3.639716 3.146642 0.000000 2.823485 4.105070 2.411609 4.419094 2.461033 4.396816 5.274051 5.191730 0.000000 2.889067 4.096789 4.278704 2.423309 5.432849 2.449710 5.136444 5.279488 4.876000 0.000000 5.717648 2.931439 3.554054 3.857037 3.165799 5.936118 1.420639 4.339842 5.250374 5.818919 0.000000 6.288400 2.913420 3.552502 3.594287 5.811553 3.176870 4.459302 1.422714 5.471683 5.297717 5.662825 0.000000 6.733243 2.833025 4.392482 3.502703 5.136653 5.562813 1.425634 3.531125 6.623849 5.720715 2.451174 4.793451 0.000000 7.324367 2.854657 3.894820 4.297365 5.551433 5.058933 3.384564 1.424014 6.184074 6.595521 4.467184 2.451132 3.486834 0.000000 3.243088 2.945848 1.387399 3.607608 1.248927 4.314528 3.831948 4.271680 1.525995 4.718187 3.741979 4.911969 5.222432 5.119010 0.000000 3.316710 2.855937 3.201626 1.380473 4.874436 1.256695 4.240554 3.801480 4.351712 1.522576 5.143901 3.782771 4.852064 5.157809 4.012791 0.000000 1.910419 4.290531 2.913791 4.019220 3.609977 3.449308 5.698317 5.342652 1.540940 3.802021 5.930362 5.341292 6.908670 6.566173 2.563419 3.496883 0.000000 1.902565 4.889185 4.494328 3.514601 5.358983 3.005408 6.060302 6.108795 4.274388 1.546754 6.526463 6.031670 6.882456 7.469215 4.577332 2.512925 2.960069 0.000000 6.883072 4.234907 4.967151 5.020876 4.326467 7.215323 2.457175 5.487370 6.566060 6.889013 1.413834 6.857709 2.820898 5.382857 5.072196 6.344647 7.267511 7.670314 0.000000 7.631014 4.223080 4.820932 4.972110 7.024692 4.376839 5.584347 2.459012 6.633663 6.601888 6.791040 1.412375 5.739711 2.822980 6.143364 5.109824 6.547633 7.321204 7.902444 0.000000 7.743713 4.169790 5.597937 4.754315 5.921494 6.911127 2.465626 4.877647 7.706449 6.803921 2.832768 6.163004 1.411670 4.609078 6.243608 6.109593 8.083060 7.972129 2.445837 7.024170 0.000000 8.504390 4.185846 5.079150 5.504034 6.811811 5.886971 4.775119 2.464673 7.231271 7.683050 5.835672 2.831067 4.710308 1.412819 6.310225 6.197922 7.578561 8.544018 6.667883 2.446485 5.716479 0.000000 7.811638 4.729781 5.835628 5.395537 5.589325 7.640571 2.845543 5.714039 7.683535 7.328653 2.454280 7.075186 2.447017 5.448199 6.183079 6.762541 8.241348 8.326977 1.413085 8.009167 1.414514 6.622022 0.000000 8.640550 4.731601 5.464772 5.783241 7.463851 5.608535 5.717989 2.845597 7.430506 7.687569 6.868306 2.452714 5.709956 2.447838 6.754689 6.179828 7.572910 8.481653 7.825458 1.414351 6.837571 1.413535 7.817810 0.000000 3.019401 4.981317 3.330917 5.247115 2.570951 5.373359 5.904719 6.195876 1.103074 5.511204 5.637601 6.555123 7.296620 7.116763 2.135178 5.211762 2.200642 4.744493 6.843550 7.716734 8.261092 8.197895 8.066272 8.467702 0.000000 3.808087 4.450959 2.714221 5.013004 3.091877 4.701688 5.750982 5.163808 1.108233 5.636129 5.809613 5.306071 7.074059 6.072417 2.144321 4.913750 2.161265 5.062788 7.147324 6.302331 8.206747 6.958037 8.240302 7.062114 1.788633 0.000000 3.855169 4.877200 5.229965 3.145153 6.524022 2.784689 5.913668 5.820103 5.880882 1.108374 6.713980 5.663690 6.299966 7.135196 5.776784 2.148138 4.700635 2.171471 7.723645 6.857519 7.364463 8.115976 8.017243 7.996827 6.542093 6.572906 0.000000 3.061175 4.113621 4.452114 2.447355 5.246255 3.321506 4.751094 5.541129 5.156748 1.100313 5.291113 5.815266 5.287568 6.740939 4.769727 2.159134 4.307663 2.197426 6.217372 7.162536 6.211681 7.933782 6.631400 8.118330 5.673003 6.033670 1.797593 0.000000 5.145008 3.089065 3.122461 4.028907 2.157825 5.896703 2.184198 4.614856 4.428095 5.778466 1.095468 5.846506 3.447277 4.882457 2.946090 5.158745 5.278095 6.231296 2.177683 7.021135 3.928210 6.244233 3.444216 7.194509 4.692173 5.012273 6.773614 5.312383 0.000000 5.584773 3.050627 3.441927 3.240864 5.764525 2.211775 4.803333 2.182384 5.062654 4.515668 5.968556 1.095342 5.252457 3.444712 4.731984 3.047625 4.655834 5.150446 7.235123 2.178665 6.658888 3.926403 7.534965 3.444696 6.159537 4.965511 4.827058 5.182157 6.054220 0.000000 7.003290 2.928185 4.654197 3.411278 5.816028 5.215175 2.195497 3.164120 6.978910 5.606595 3.451624 4.249412 1.097654 3.161383 5.688219 4.634529 7.091589 6.884537 3.918442 5.089774 2.167223 4.231254 3.434637 5.086857 7.763964 7.361547 6.029478 5.310926 4.363736 4.734408 0.000000 7.508239 2.961623 4.053459 4.524247 5.295386 5.703157 2.858707 2.191554 6.359322 6.925768 3.766191 3.450050 2.907175 1.096715 5.112802 5.589778 6.904528 7.820432 4.512325 3.919617 3.833495 2.169697 4.546582 3.435631 7.186510 6.338776 7.545076 6.904328 4.283755 4.358480 2.858936 0.000000 2.486583 5.345755 3.930895 5.031385 4.502889 4.115717 6.795383 6.251867 2.183271 4.493222 7.005666 6.087125 8.001794 7.481362 3.510374 4.337421 1.102396 3.377913 8.334615 7.190521 9.184867 8.401512 9.334115 8.275796 2.538108 2.497923 5.266914 5.095249 6.308551 5.330425 8.154276 7.880637 0.000000 2.487114 3.743068 2.606002 3.430644 4.001131 2.460788 5.377759 4.546938 2.185940 3.400294 5.866766 4.371996 6.469161 5.850093 2.813065 2.770942 1.099731 2.873079 7.246717 5.562628 7.740718 6.784808 8.080690 6.665009 3.110050 2.513964 4.197502 4.079218 5.378278 3.608624 6.498284 6.320059 1.802987 0.000000 2.433869 5.869385 5.507281 4.408418 6.117586 4.023537 6.878049 7.156202 5.104809 2.188939 7.252596 7.095686 7.649317 8.501813 5.458982 3.473429 3.810352 1.102044 8.296966 8.377042 8.641961 9.596759 8.938654 9.543634 5.403738 5.948623 2.498328 2.553872 6.956227 6.205649 7.680160 8.812060 4.059545 3.890170 0.000000 2.476869 5.203933 4.687096 3.962444 5.826891 2.740235 6.619737 6.142745 4.331560 2.196705 7.190595 5.823558 7.445705 7.549900 4.872253 2.739631 2.843715 1.102605 8.418063 7.007869 8.634061 8.495804 9.072950 8.262081 4.899546 4.923075 2.535427 3.112296 6.872397 4.839592 7.345485 8.035934 3.013659 2.569890 1.793567 0.000000 7.239220 5.103656 5.568774 5.873609 4.471077 8.031762 3.445680 6.420865 6.859110 7.578538 2.172824 7.786237 3.916545 6.307017 5.419474 7.141430 7.682492 8.217512 1.095655 8.841019 3.440115 7.575146 2.179333 8.753421 6.969417 7.464163 8.465487 6.860905 2.497806 8.137158 5.014097 5.409665 8.706064 7.803131 8.780133 9.004885 0.000000 8.016392 5.086129 5.536252 5.604644 7.798107 4.574032 6.566388 3.448505 7.107221 6.918414 7.781184 2.173170 6.729571 3.918722 6.818476 5.493385 6.858550 7.549496 8.928293 1.095747 8.032323 3.440340 9.044178 2.180210 8.201832 6.715739 7.054103 7.604040 7.965632 2.502465 6.029685 5.015363 7.369426 5.825350 8.578680 7.091891 9.865864 0.000000 8.646241 5.005730 6.545261 5.462921 7.002908 7.538829 3.455348 5.474701 8.715549 7.438378 3.928396 6.672080 2.174713 5.100930 7.274626 6.764951 9.013714 8.711166 3.441114 7.404585 1.095643 6.034921 2.182578 7.130698 9.306874 9.198298 7.873486 6.849666 5.023840 7.207466 2.486774 4.380044 10.111531 8.603428 9.351023 9.359209 4.349179 8.383557 0.000000 9.447922 5.029071 5.929612 6.426381 7.451409 6.961051 5.309908 3.454391 8.073936 8.677142 6.250811 3.926718 5.114279 2.175808 7.080911 7.213069 8.536914 9.562618 6.907189 3.441444 5.907089 1.095662 6.760265 2.181082 8.989969 7.778500 9.123472 8.859504 6.715063 5.022057 4.704381 2.490940 9.371201 7.792397 10.607709 9.553324 7.769013 4.348759 6.128879 0.000000 8.756653 5.825516 6.906266 6.437498 6.501056 8.703099 3.941594 6.763043 8.681504 8.279793 3.446918 8.124574 3.440472 6.405573 7.183934 7.793768 9.267315 9.285201 2.180676 9.009729 2.180662 7.502689 1.096053 8.740694 8.999907 9.253337 8.937992 7.519218 4.348017 8.607266 4.337444 5.460003 10.353995 9.144557 9.837035 10.072889 2.513312 10.051360 2.515767 7.535026 0.000000 9.667039 5.827510 6.512717 6.849543 8.491791 6.540726 6.767510 3.941715 8.391839 8.685400 7.900461 3.445417 6.684376 3.441300 7.778075 7.186558 8.530215 9.464930 8.806626 2.181570 7.740795 2.179791 8.741325 1.096119 9.426646 7.946091 8.935305 9.153026 8.235576 4.349384 6.025407 4.338928 9.172472 7.608408 10.523642 9.183199 9.725654 2.513670 7.950408 2.513790 9.619686 0.000000 C18H18O4SSi 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 0 340.34069999999974 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,9,10,17,18,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSiOOO1O1C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;;;s7;s8;s7;s8;s3s5s9;s4s6s10;s1s9;s1s10;s11;s12;s13;s14;s19s21;s20s22;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2443315 0.1744369 0.1326529 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= 88966 LenC2= 15376 LenP2D= 46457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1683.21797300342 -1683.13574183526 0.082231168158 -1683.49345395735 -0.357712122093 -1682.50385206838 0.989601888967 -1683.65583840783 -1.151986339451 -1683.73192770062 -0.076089292784 -1683.73636698269 -0.004439282074 -1683.73662704962 -0.000260066931 -1683.73668968234 -0.000062632721 -1683.73670044729 -0.000010764944 -1683.73675016259 -0.000049715303 -1683.73675108134 -0.000000918752 -1683.73675066535 0.000000415997 -1683.73675135361 -0.000000688262 -1683.73675137418 -0.000000020568 -1683.73675137730 -0.000000003124 -1683.73675137746 -0.000000000161 -1683.73675137748 -0.000000000017 -1683.73675137746 0.000000000014 -1683.73675138 19 1.676700546992e+03 -8.686072683886e+03 2.962384097946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589305. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 4.88D+02 5.80D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.68D+02 1.78D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 7.23D-01 7.73D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.95D-04 9.46D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 103 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 5.83D-08 1.60D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 14 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 6.94D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.72D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 624 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.294 -6.885 271.180 2.207 7.028 185.566 414.401 -23.367 525.321 11.643 33.321 334.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5359.600S Sun Feb 4 04:28:02 2018 -88.07611 -65.53522 -18.79287 -18.79119 -18.76843 -18.76580 -10.04328 -10.04317 -9.93750 -9.93142 -9.92403 -9.92237 -9.91862 -9.91846 -9.91724 -9.91569 -9.91466 -9.91420 -9.91418 -9.91386 -9.91245 -9.91061 -9.90997 -9.90805 -7.67675 -5.70027 -5.69543 -5.68557 -5.15005 -3.56316 -3.56103 -3.55778 -1.00455 -0.99741 -0.92788 -0.91773 -0.78191 -0.77910 -0.75062 -0.72386 -0.69060 -0.68107 -0.67973 -0.67795 -0.66346 -0.60270 -0.59330 -0.55452 -0.54863 -0.54699 -0.54410 -0.53350 -0.52196 -0.47693 -0.46964 -0.46161 -0.44511 -0.43482 -0.42486 -0.41997 -0.41580 -0.40839 -0.40562 -0.40476 -0.40190 -0.39282 -0.38719 -0.37938 -0.37704 -0.37643 -0.36476 -0.36076 -0.35640 -0.34506 -0.33688 -0.33348 -0.33127 -0.31712 -0.31440 -0.30631 -0.30452 -0.30224 -0.30008 -0.27887 -0.27255 -0.26825 -0.26624 -0.24049 -0.23975 -0.23443 -0.23183 -0.23142 -0.22782 -0.19143 -0.07037 -0.06738 -0.05455 -0.05112 -0.04729 -0.04049 0.00238 0.01113 0.02453 0.03086 0.05795 0.07785 0.08902 0.08969 0.09925 0.10433 0.11068 0.11665 0.12427 0.12679 0.12960 0.13655 0.13813 0.13961 0.14290 0.14573 0.14834 0.15441 0.15791 0.16126 0.16524 0.17328 0.18114 0.18149 0.18660 0.19443 0.20004 0.20406 0.21152 0.21649 0.22718 0.22883 0.24650 0.24948 0.25621 0.26073 0.26837 0.27028 0.27281 0.27973 0.28712 0.28982 0.29162 0.29748 0.30092 0.30800 0.31722 0.32131 0.33124 0.33815 0.34382 0.34596 0.35142 0.35759 0.35887 0.36086 0.36419 0.36669 0.36994 0.37390 0.37922 0.38210 0.38899 0.39194 0.39745 0.40693 0.40836 0.41307 0.41618 0.42473 0.42538 0.42960 0.43289 0.43927 0.44279 0.44561 0.45588 0.46948 0.47244 0.48454 0.49367 0.49889 0.51164 0.52787 0.53539 0.53915 0.55822 0.56837 0.57164 0.59809 0.61280 0.61298 0.61994 0.63430 0.64942 0.65182 0.65849 0.66847 0.67062 0.67513 0.68929 0.69426 0.71559 0.73381 0.74086 0.75029 0.76261 0.77946 0.79316 0.81499 0.82901 0.84591 0.86945 0.87705 0.88453 0.89931 0.90830 0.91310 0.92136 0.93014 0.94533 0.95292 0.96165 0.97602 0.99135 1.00286 1.00645 1.01696 1.01898 1.02871 1.05612 1.06078 1.09866 1.10593 1.11030 1.12015 1.13087 1.13461 1.14952 1.18871 1.19571 1.20253 1.21308 1.26159 1.28450 1.30043 1.32960 1.33003 1.39666 1.43107 1.47734 1.49662 1.60907 1.70659 1.72742 1.74125 4.97087 5.05141 5.14143 5.15763 5.18807 5.26038 5.60765 7.42418 22.33365 22.34348 22.38216 22.38940 22.53912 22.54126 22.54773 22.55145 22.55744 22.56410 22.61962 22.63588 22.65029 22.65158 22.67579 22.68039 22.77583 22.77742 41.48088 41.52092 41.54909 41.55497 142.96468 191.65956 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 S Si O O O O C C 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 0.154440 1.601168 -0.572824 -0.527524 -0.228727 -0.271037 -0.261594 -0.238195 -0.454448 -0.436234 -0.297232 -0.283147 -0.296967 -0.319846 0.278380 0.306352 -0.661227 -0.674141 -0.244187 -0.243008 -0.248457 -0.237163 -0.225365 -0.224410 0.248222 0.242999 0.230964 0.263556 0.304205 0.298674 0.242955 0.256119 0.269649 0.305207 0.269533 0.277813 0.233921 0.232392 0.232672 0.232610 0.231883 0.232021 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 23 24 S Si O O O O C C C C C C C C C C C C C C C C C C 0.154440 1.601168 -0.572824 -0.527524 -0.228727 -0.271037 -0.261594 -0.238195 0.036773 0.058285 0.006972 0.015527 -0.054012 -0.063727 0.278380 0.306352 -0.086372 -0.126795 -0.010266 -0.010615 -0.015785 -0.004553 0.006518 0.007612 0.00000 -5.28232262e-01 -6.08892919e-01 -4.83101030e-01 2.54294123e+02 -6.88457390e+00 2.71180385e+02 2.20717651e+00 7.02845462e+00 1.85566273e+02 -6.3389 -0.0015 -0.0010 0.0008 4.6874 7.8310 22.4490 35.5659 43.6685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3783 35.3616 43.5906 47.2549 64.1857 72.5281 78.4680 80.8553 97.4839 117.5387 126.1106 133.4848 154.9257 200.5762 205.3368 213.4567 227.6172 232.0147 249.8457 266.4791 307.1907 320.2004 371.5288 392.8655 395.1628 400.7586 434.6361 470.1784 480.9938 489.9588 565.2496 572.5285 592.1513 603.9146 613.6678 615.9996 619.9208 622.1309 640.6711 684.2399 699.8041 708.7678 712.0585 713.7673 754.5761 755.3058 832.4102 853.8470 868.2298 874.6426 911.9844 921.3764 944.1993 950.4340 965.9518 977.8628 986.2634 988.0471 992.7321 997.6528 1013.6767 1018.2224 1018.8468 1025.3349 1026.6878 1040.8796 1080.6507 1084.0948 1101.2309 1105.8491 1114.5554 1125.7223 1171.8488 1176.1845 1176.2886 1190.1552 1206.8809 1208.4495 1211.9175 1223.6202 1275.7632 1302.2547 1322.8794 1327.2230 1330.1290 1335.2143 1369.3628 1370.4578 1420.8560 1423.2599 1431.1962 1439.2031 1440.1013 1454.7285 1473.8200 1477.3739 1576.3466 1577.7555 1599.3581 1601.4181 1607.6815 1635.1099 2997.0893 2997.3017 3036.5045 3039.7007 3083.5117 3101.9913 3114.3537 3116.8884 3121.6403 3126.7644 3128.8745 3129.6067 3136.6759 3139.6786 3147.5667 3149.6402 3162.1039 3162.6143 4.5122 6.5409 5.5254 4.8858 5.3174 5.7753 6.6157 10.4745 7.8057 6.5323 6.6042 7.1838 5.4643 5.2795 5.1287 3.6606 3.6023 4.4968 5.0026 2.8763 4.5811 4.1651 3.9963 3.0736 3.4755 3.0513 4.5840 5.8898 4.3390 4.7639 5.1549 5.4673 5.4039 5.5078 6.5542 6.3388 6.7082 5.4384 3.5585 4.9378 4.2541 1.9912 3.0495 3.3273 1.6848 1.5807 3.1799 2.4074 1.2487 1.2412 3.0175 2.6731 1.3508 1.3359 1.9240 2.4585 5.9383 5.0027 1.3672 1.3610 1.3320 1.3820 2.7528 3.1120 2.9344 2.3616 1.7650 1.7350 2.7537 1.9176 2.7502 1.3836 1.2963 1.0599 1.0589 1.2763 1.4314 1.3505 1.1788 2.1167 1.2405 1.2425 1.4996 1.3915 1.5631 1.5467 3.4731 4.0557 2.1861 2.1874 1.0890 1.1002 1.0812 1.0857 1.9571 1.9473 5.3946 5.4090 5.8110 5.5484 8.7894 10.8274 1.0645 1.0634 1.0587 1.0603 1.0981 1.1010 1.0875 1.1027 1.0853 1.0873 1.0886 1.1041 1.0925 1.0925 1.0961 1.0964 1.1016 1.1017 0.0013 0.0048 0.0062 0.0064 0.0129 0.0179 0.0240 0.0403 0.0437 0.0532 0.0619 0.0754 0.0773 0.1251 0.1274 0.0983 0.1100 0.1426 0.1840 0.1203 0.2547 0.2516 0.3250 0.2795 0.3198 0.2887 0.5102 0.7671 0.5914 0.6738 0.9704 1.0559 1.1164 1.1835 1.4542 1.4172 1.5189 1.2402 0.8606 1.3621 1.2275 0.5893 0.9110 0.9987 0.5652 0.5313 1.2982 1.0341 0.5546 0.5594 1.4787 1.3370 0.7095 0.7110 1.0577 1.3851 3.4033 2.8775 0.7939 0.7981 0.8064 0.8442 1.6836 1.9276 1.8224 1.5075 1.2144 1.2014 1.9676 1.3817 2.0129 1.0331 1.0488 0.8639 0.8632 1.0652 1.2284 1.1620 1.0201 1.8673 1.1895 1.2415 1.5462 1.4442 1.6294 1.6246 3.8371 4.4879 2.6003 2.6107 1.3142 1.3427 1.3212 1.3536 2.5046 2.5041 7.8979 7.9332 8.7577 8.3836 13.3847 17.0557 5.6335 5.6287 5.7515 5.7724 6.1516 6.2418 6.2147 6.3115 6.2310 6.2631 6.2788 6.3716 6.3333 6.3451 6.3983 6.4083 6.4896 6.4925 0.4431 1.0336 0.1344 0.1751 0.2517 0.4410 0.2980 1.5391 2.4135 6.1917 6.8157 2.5248 1.5430 0.6310 3.5269 1.6493 0.1894 1.7574 1.5876 2.1620 19.1508 15.4817 19.9912 2.4254 3.9715 1.3009 39.7621 37.0364 34.2516 62.6521 5.3325 42.8201 51.3094 19.3625 8.3346 5.4086 47.8410 7.4357 11.9013 20.9214 33.7854 101.1296 32.9096 69.3566 22.0722 25.4750 45.7804 19.5783 1.2930 0.2482 59.8626 32.7228 1.2116 0.5035 70.7439 90.3444 1.8306 11.7298 0.5423 0.3485 0.4980 1.1020 33.4727 0.0616 1.1701 3.7510 4.6459 3.4241 72.5725 168.8390 58.2346 169.0116 69.7356 0.7614 1.0232 30.8691 78.5678 45.3817 44.4832 321.3919 44.4327 22.5326 10.8406 3.2383 2.3135 81.4667 0.3368 1.8109 25.7982 18.2933 25.0768 18.0503 20.4652 9.7884 12.5441 16.0361 2.0929 2.6733 9.0296 0.5735 173.3708 236.8506 22.3721 2.8196 27.7807 34.6106 7.4973 2.6125 6.0646 8.4754 0.9669 12.6681 8.1892 4.3053 23.8339 17.9307 14.6152 13.1310 55.5532 44.4527 16 14 8 8 8 8 6 6 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 -0.07 0.05 -0.06 0.01 -0.01 0.00 0.03 -0.01 -0.02 -0.02 -0.03 -0.02 -0.07 -0.07 0.13 0.00 -0.01 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.04 -0.05 -0.06 -0.05 0.12 0.05 -0.02 0.17 0.14 0.07 -0.11 -0.04 0.01 -0.14 -0.01 -0.03 0.03 -0.01 -0.03 -0.01 0.01 0.04 -0.05 -0.03 0.02 -0.05 -0.05 -0.04 0.12 0.05 -0.02 0.18 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