Gaussian 09 GINC-KIMIK2032 CBGUSER 000140383 EM64L-G09RevD.01 13-Jul-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 224.3207999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,16,14,15,13,3,4,5,6,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42SiSiCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s1;s2;s2;s2;s5s6;s5;s6;s14s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1908.inp" -scrdir="/scratch/" chk=000140383.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 000140383 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 28 28 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 1 1 1 1 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 3 7 8 9 4 10 11 12 5 17 18 6 19 20 13 14 13 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 40 16 41 42 1.8753 1.8754 1.8753 1.8752 1.8747 1.8755 1.8754 1.8755 1.5108 1.0977 1.0976 1.4915 1.0978 1.0978 1.3853 1.3853 1.395 1.3948 1.094 1.0941 1.094 1.0942 1.094 1.0939 1.0917 1.0938 1.0942 1.094 1.094 1.0941 1.0941 1.0937 1.0917 1.0941 1.0939 1.094 1.087 1.395 1.0862 1.3948 1.0869 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 8 4 4 4 10 10 11 1 1 1 5 5 17 2 2 2 6 6 19 3 3 13 4 4 13 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 5 5 6 5 5 16 6 6 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 8 9 9 10 11 12 11 12 12 5 17 18 17 18 18 6 19 20 19 20 20 13 14 14 13 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 39 39 16 40 40 16 41 41 15 42 42 109.4532 109.4761 109.4861 109.4721 109.4738 109.4661 109.4726 109.4936 109.5035 109.4536 109.4544 109.4495 115.4976 108.8719 108.8608 109.0564 109.0384 104.9993 116.0354 108.5294 108.5372 109.1956 109.2063 104.7401 119.3216 119.2931 121.3853 120.0115 119.992 119.9965 110.6664 110.67 110.6899 108.2383 108.2439 108.2397 110.5223 110.7087 111.0076 108.1726 108.0116 108.315 110.2635 111.0613 110.5638 108.6949 107.9024 108.2636 110.6728 110.667 110.6835 108.2424 108.2372 108.2453 110.5612 111.0562 110.2644 108.2721 107.8999 108.6959 110.5286 110.9854 110.7052 108.0247 108.1808 108.3141 119.3098 120.5089 120.1812 119.3017 121.3349 119.3634 119.9998 120.8267 119.1734 120.007 119.9933 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 17 17 18 18 2 2 19 19 20 20 3 3 14 14 3 3 13 13 4 4 15 15 4 4 13 13 5 5 40 40 6 6 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 14 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 19 20 6 19 20 6 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 14 13 14 13 14 13 15 13 15 13 15 6 39 6 39 16 40 16 40 5 39 5 39 16 41 16 41 15 42 15 42 14 42 14 42 179.9972 56.9516 -56.9898 -60.0098 176.9446 63.0032 59.996 -63.0495 -176.991 -60.0417 59.946 179.9507 179.9628 -60.0495 59.9552 59.967 179.9547 -60.0405 -176.1541 -56.3175 64.0165 -56.1727 63.6639 -176.0021 63.8278 -176.3356 -56.0016 -71.1204 49.4306 169.639 168.891 -70.558 49.6504 48.8915 169.4425 -70.3491 179.9985 56.6548 -56.6372 -60.0084 176.6478 63.3558 59.9985 -63.3452 -176.6372 -59.9593 60.0357 -179.9586 -179.9767 -59.9817 60.0239 60.0708 -179.9341 -59.9285 -169.6045 -49.3904 71.1591 -49.5999 70.6142 -168.8363 70.3555 -169.4304 -48.8809 176.3704 -63.7941 56.5217 56.3593 176.1948 -63.4894 -63.5957 56.2398 176.5557 -89.9973 90.006 32.9506 -147.0461 147.0836 -32.913 90.0485 -89.997 -146.956 32.9985 -32.966 146.9884 179.988 -0.1454 -0.0154 179.8512 179.9978 0.0765 0.0012 -179.9201 179.9659 0.0988 0.0114 -179.8557 -179.9478 -0.0241 0.0066 179.9304 0.0171 -179.9777 179.9399 -0.0549 -0.021 179.9738 -179.9459 0.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 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= 12246 NPrTT= 58382 LenC2= 11078 LenP2D= 34011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.33D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00137 0.00407 0.00922 0.00965 0.01091 0.01092 0.01094 0.01096 0.01134 0.01648 0.01786 0.02158 0.02165 0.02197 0.02223 0.02240 0.02347 0.03131 0.04327 0.04765 0.05056 0.05208 0.05261 0.05390 0.05423 0.05676 0.05820 0.05923 0.05955 0.05967 0.05984 0.05986 0.06001 0.06012 0.06014 0.06016 0.06030 0.06059 0.06070 0.06102 0.09114 0.09710 0.11774 0.13222 0.13625 0.14687 0.14803 0.14883 0.15781 0.15870 0.15947 0.15987 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16011 0.16045 0.16096 0.16163 0.16500 0.18784 0.20965 0.20977 0.20982 0.20988 0.21001 0.21041 0.22012 0.22045 0.22450 0.23366 0.23492 0.23678 0.25354 0.29080 0.31425 0.33645 0.33933 0.33952 0.33969 0.34022 0.34328 0.34335 0.34338 0.34340 0.34345 0.34348 0.34349 0.34351 0.34353 0.34354 0.34363 0.34368 0.34377 0.34383 0.34402 0.34647 0.34844 0.35120 0.35177 0.35241 0.35274 0.38352 0.43033 0.43297 0.46601 0.46847 0.47804 0.48352 RFO step: Lambda=-9.69894517D-08. 1 2 3 0.00223367 0.00000216 0.00000000 0.00000124 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.67371 3.62387 3.61894 3.61719 3.67428 3.62402 3.61766 3.61694 2.86687 2.09326 2.09470 2.86640 2.09363 2.09376 2.68290 2.68670 2.68469 2.68531 2.08992 2.09000 2.08998 2.09021 2.08999 2.08795 2.08883 2.08979 2.09002 2.08992 2.09007 2.08996 2.09014 2.09031 2.08812 2.08987 2.08827 2.09004 2.07608 2.66805 2.07293 2.66911 2.07302 2.07202 1.87938 1.92228 1.91702 1.91377 1.91842 1.91274 1.87998 1.91509 1.91450 1.91189 1.91864 1.92324 2.00272 1.86780 1.86437 1.93004 1.93053 1.86155 1.99980 1.86632 1.86726 1.92845 1.93216 1.86337 2.11100 2.10947 2.06270 2.11218 2.10872 2.06227 1.94012 1.93975 1.93571 1.88332 1.88126 1.88121 1.92856 1.94340 1.93695 1.88107 1.88417 1.88756 1.93405 1.94411 1.93210 1.88529 1.88368 1.88242 1.94051 1.93879 1.93633 1.88340 1.88130 1.88104 1.93265 1.93835 1.94142 1.88084 1.88364 1.88464 1.93377 1.93624 1.93962 1.88658 1.88134 1.88416 2.13372 2.07426 2.07505 2.10173 2.08699 2.09436 2.10215 2.08590 2.09502 2.10377 2.08976 2.08957 3.08847 0.94019 -1.04838 -1.10856 3.02635 1.03778 0.99972 -1.14856 -3.13712 -1.06750 1.03054 3.12295 3.12413 -1.06102 1.03139 1.02036 3.11840 -1.07238 3.12413 -1.06917 1.03455 -1.09393 0.99596 3.09968 1.01328 3.10317 -1.07629 -1.02435 1.07502 -3.11374 -3.08911 -0.98975 1.10468 1.08968 -3.09414 -0.99971 3.06885 0.92564 -1.06567 -1.13420 3.00578 1.01446 0.98091 -1.16230 3.12957 -1.05736 1.04041 3.13238 -3.13953 -1.04177 1.05021 1.02795 3.12571 -1.06549 3.07385 -1.12033 0.97930 -1.14892 0.94008 3.03972 0.96401 3.05301 -1.13054 -3.07511 -0.97954 1.11686 1.14396 -3.04365 -0.94725 -0.96492 1.13065 -3.05613 -1.73708 1.39911 0.37744 -2.76955 2.43572 -0.71127 1.56355 -1.57089 -2.61035 0.53840 -0.54980 2.59895 3.13819 -0.02244 0.00186 3.12442 -3.13292 0.02431 0.00341 -3.12254 3.14156 0.01901 -0.00700 -3.12955 -3.14158 -0.01594 0.00696 3.13261 -0.00340 -3.13080 3.12249 -0.00491 -0.00193 3.12547 -3.12749 -0.00009 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00003 0.00001 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0.00004 -0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00020 0.00018 -0.00036 -0.00003 0.00017 -0.00015 0.00023 -0.00069 0.00041 0.00027 -0.00011 -0.00010 -0.00025 0.00008 0.00022 0.00006 -0.00015 0.00007 -0.00014 0.00026 -0.00017 -0.00019 0.00017 0.00009 0.00014 -0.00014 0.00001 0.00021 -0.00023 0.00002 0.00006 -0.00002 -0.00001 -0.00005 0.00002 0.00001 -0.00017 0.00028 -0.00003 0.00002 -0.00002 -0.00008 -0.00020 -0.00008 0.00027 -0.00014 0.00009 0.00006 0.00003 0.00011 -0.00011 -0.00001 -0.00001 -0.00002 0.00042 -0.00017 -0.00032 0.00007 0.00003 -0.00002 -0.00024 -0.00005 0.00025 -0.00002 0.00004 0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00007 0.00005 -0.00004 0.00001 0.00003 -0.00117 -0.00114 -0.00137 -0.00099 -0.00096 -0.00118 -0.00129 -0.00126 -0.00148 -0.00035 -0.00040 -0.00041 -0.00067 -0.00071 -0.00072 -0.00058 -0.00062 -0.00063 0.00102 0.00111 0.00118 0.00135 0.00144 0.00151 0.00145 0.00154 0.00161 -0.00179 -0.00216 -0.00196 -0.00192 -0.00229 -0.00208 -0.00190 -0.00227 -0.00206 0.00137 0.00151 0.00136 0.00144 0.00158 0.00144 0.00114 0.00128 0.00114 -0.00118 -0.00110 -0.00112 -0.00064 -0.00056 -0.00058 -0.00062 -0.00054 -0.00056 0.00043 0.00068 0.00032 0.00046 0.00071 0.00035 0.00043 0.00069 0.00032 0.00043 0.00022 0.00037 -0.00003 -0.00024 -0.00009 -0.00023 -0.00044 -0.00029 -0.00009 -0.00015 -0.00012 -0.00018 -0.00009 -0.00014 0.00190 0.00184 0.00200 0.00194 0.00209 0.00203 -0.00001 -0.00005 0.00005 0.00000 0.00003 0.00010 -0.00002 0.00005 -0.00006 -0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00007 -0.00004 -0.00004 0.00008 -0.00011 0.00001 0.00009 -0.00003 0.00006 -0.00006 3.67373 3.62384 3.61891 3.61724 3.67434 3.62397 3.61770 3.61692 2.86693 2.09324 2.09470 2.86644 2.09362 2.09375 2.68286 2.68676 2.68468 2.68534 2.08992 2.09001 2.08997 2.09022 2.08999 2.08797 2.08884 2.08981 2.08999 2.08992 2.09007 2.08996 2.09011 2.09031 2.08816 2.08988 2.08827 2.09004 2.07609 2.66802 2.07294 2.66911 2.07302 2.07202 1.87958 1.92246 1.91665 1.91374 1.91859 1.91260 1.88020 1.91440 1.91491 1.91216 1.91853 1.92314 2.00246 1.86788 1.86459 1.93010 1.93038 1.86162 1.99966 1.86659 1.86710 1.92826 1.93233 1.86345 2.11114 2.10933 2.06270 2.11239 2.10849 2.06229 1.94018 1.93972 1.93570 1.88327 1.88128 1.88121 1.92839 1.94368 1.93692 1.88108 1.88415 1.88748 1.93385 1.94403 1.93237 1.88515 1.88377 1.88248 1.94055 1.93891 1.93622 1.88339 1.88129 1.88102 1.93307 1.93817 1.94110 1.88091 1.88368 1.88461 1.93354 1.93619 1.93986 1.88656 1.88139 1.88418 2.13369 2.07426 2.07507 2.10175 2.08692 2.09440 2.10217 2.08583 2.09507 2.10373 2.08977 2.08960 3.08730 0.93905 -1.04974 -1.10955 3.02539 1.03659 0.99843 -1.14982 -3.13861 -1.06786 1.03014 3.12254 3.12346 -1.06173 1.03067 1.01978 3.11778 -1.07301 3.12515 -1.06806 1.03573 -1.09258 0.99740 3.10118 1.01474 3.10471 -1.07469 -1.02615 1.07285 -3.11570 -3.09103 -0.99204 1.10259 1.08778 -3.09641 -1.00177 3.07021 0.92715 -1.06431 -1.13276 3.00736 1.01590 0.98205 -1.16102 3.13071 -1.05853 1.03931 3.13127 -3.14017 -1.04232 1.04963 1.02734 3.12518 -1.06605 3.07428 -1.11965 0.97962 -1.14846 0.94080 3.04007 0.96444 3.05370 -1.13022 -3.07469 -0.97933 1.11723 1.14394 -3.04389 -0.94733 -0.96515 1.13021 -3.05642 -1.73717 1.39897 0.37732 -2.76973 2.43563 -0.71142 1.56545 -1.56906 -2.60835 0.54034 -0.54771 2.60098 3.13818 -0.02249 0.00191 3.12441 -3.13290 0.02441 0.00339 -3.12249 3.14150 0.01900 -0.00700 -3.12950 -3.14159 -0.01592 0.00690 3.13257 -0.00344 -3.13072 3.12237 -0.00490 -0.00184 3.12544 -3.12743 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.009272 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.583504e-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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 3 7 8 9 4 10 11 12 5 17 18 6 19 20 13 14 13 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 40 16 41 42 1.944 1.9177 1.9151 1.9141 1.9443 1.9177 1.9144 1.914 1.5171 1.1077 1.1085 1.5168 1.1079 1.108 1.4197 1.4217 1.4207 1.421 1.1059 1.106 1.106 1.1061 1.106 1.1049 1.1054 1.1059 1.106 1.1059 1.106 1.106 1.1061 1.1061 1.105 1.1059 1.1051 1.106 1.0986 1.4119 1.0969 1.4124 1.097 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 8 4 4 4 10 10 11 1 1 1 5 5 17 2 2 2 6 6 19 3 3 13 4 4 13 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 5 5 6 5 5 16 6 6 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 8 9 9 10 11 12 11 12 12 5 17 18 17 18 18 6 19 20 19 20 20 13 14 14 13 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 39 39 16 40 40 16 41 41 15 42 42 107.6805 110.1387 109.837 109.6512 109.9173 109.592 107.7147 109.7265 109.6929 109.5432 109.9302 110.1935 114.7472 107.0171 106.8204 110.583 110.611 106.659 114.58 106.9323 106.9864 110.4919 110.7046 106.763 120.9515 120.864 118.1838 121.0187 120.8205 118.1595 111.1609 111.1392 110.9079 107.9066 107.7885 107.7852 110.4983 111.3486 110.9791 107.7771 107.9548 108.149 110.8132 111.3893 110.7009 108.0193 107.9268 107.8549 111.1832 111.0848 110.9433 107.9111 107.7904 107.7754 110.7326 111.0591 111.2349 107.7643 107.9248 107.9819 110.797 110.9383 111.1319 108.093 107.793 107.9543 122.2531 118.8466 118.8916 120.4202 119.5756 119.9981 120.4445 119.5133 120.0359 120.5374 119.7341 119.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 17 17 18 18 2 2 19 19 20 20 3 3 14 14 3 3 13 13 4 4 15 15 4 4 13 13 5 5 40 40 6 6 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 19 20 6 19 20 6 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 14 13 14 13 14 13 15 13 15 13 15 6 39 6 39 16 40 16 40 5 39 5 39 16 41 16 41 15 42 15 42 14 42 14 176.9563 53.869 -60.0675 -63.5158 173.3969 59.4604 57.2798 -65.8075 -179.744 -61.1634 59.0455 178.9318 178.9993 -60.7919 59.0944 58.4621 178.671 -61.4427 178.9994 -61.2589 59.2755 -62.6775 57.0642 177.5985 58.0569 177.7986 -61.6671 -58.691 61.594 -178.4044 -176.9932 -56.7082 63.2934 62.4339 -177.2811 -57.2794 175.8319 53.0354 -61.0585 -64.9851 172.2184 58.1245 56.2018 -66.5947 179.3114 -60.582 59.6109 179.4724 -179.8818 -59.6889 60.1726 58.8973 179.0903 -61.0483 176.1185 -64.1904 56.1097 -65.8282 53.8629 174.163 55.2335 174.9246 -64.7753 -176.1911 -56.1237 63.9913 65.5443 -174.3884 -54.2734 -55.2859 64.7815 -175.1035 -99.5273 80.1632 21.6258 -158.6836 139.5565 -40.753 89.5847 -90.0055 -149.5619 30.8479 -31.5011 148.9087 179.8051 -1.2856 0.1065 179.0158 -179.5033 1.3928 0.1956 -178.9083 179.9982 1.0893 -0.401 -179.3098 -179.9993 -0.9133 0.399 179.4851 -0.1947 -179.3814 178.9054 -0.2813 -0.1107 179.0761 -179.192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.3207999999999 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74952 1.22058 0.89598 1.08523 0.79568 0.26905 1.97562 1.97569 1.97582 0.00990 0.01003 0.00994 0.44541 0.44154 0.44336 0.13164 0.13938 0.13592 0.74952 1.22058 0.89599 1.08522 0.79584 0.26942 1.97563 1.97567 1.97580 0.00990 0.01004 0.00995 0.44551 0.44127 0.44317 0.13230 0.13949 0.13560 1.17412 0.81419 0.69521 0.87658 0.88668 0.93515 0.92786 0.16265 0.26515 0.26279 1.17411 0.81419 0.69532 0.87518 0.89202 0.93725 0.92960 0.15966 0.26658 0.26324 1.17437 0.81389 0.75699 0.34883 0.91510 0.86961 0.81742 -0.19377 -0.08434 0.04498 1.17437 0.81389 0.75730 0.34994 0.91719 0.86736 0.81477 -0.19665 -0.08348 0.04722 1.17412 0.81441 0.70460 0.81755 0.94601 0.91574 0.91794 0.26925 0.23292 0.23255 1.17411 0.81441 0.70477 0.81913 0.91502 0.91683 0.94940 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8.307463 4.758981 7.133397 1.105980 3.356473 4.102106 10.671940 7.999627 9.532319 5.795166 5.401217 7.549868 6.797247 3.485819 3.073754 9.214116 8.241125 1.788418 0.000000 2.532662 8.842243 4.092773 8.553376 5.372649 7.503605 1.105969 3.338586 3.363974 10.519129 7.582444 9.309166 6.215726 6.080058 7.999019 7.373195 4.243180 4.274629 9.550865 8.535310 1.787067 1.787064 0.000000 2.524758 8.008638 4.125193 7.844801 4.665565 6.589481 3.362116 1.106090 3.319171 9.888286 7.172260 7.823499 5.703856 4.665315 6.562856 5.686009 4.944887 4.325768 8.685396 8.239955 4.368904 3.691987 3.193049 0.000000 2.536280 8.245863 3.392119 7.658061 4.005520 6.243304 3.328154 1.105976 4.096855 10.134914 7.684566 8.167598 5.313793 3.798701 6.084525 4.984648 4.350596 3.164628 8.397747 8.014769 4.353537 3.175947 3.609542 1.787067 0.000000 2.530487 6.823592 3.369236 6.481718 3.380589 5.132301 4.096840 1.104894 3.356720 8.739085 6.361739 6.527836 4.452474 3.051597 4.897316 3.942898 4.381463 3.620284 7.209674 7.004627 4.970765 4.360230 4.362993 1.788211 1.790320 0.000000 2.527712 4.700468 3.353900 4.922062 3.289710 4.138023 4.098965 3.360686 1.105362 6.466902 3.563532 4.981865 3.359587 4.020413 4.725780 4.674213 3.685103 4.347714 5.929554 5.214720 4.347610 4.970022 4.384942 3.647404 4.381363 3.215132 0.000000 2.535912 5.505018 3.387663 5.600944 3.907150 4.993264 3.331382 4.097069 1.105867 7.033825 4.021750 6.268890 3.900420 5.019169 5.889225 5.897958 3.223021 4.373917 6.692316 5.537584 3.160176 4.348197 3.641219 4.329461 4.973731 4.380848 1.789141 0.000000 2.526620 6.345707 4.121513 6.650909 4.605769 5.869743 3.375853 3.315687 1.105989 8.006183 4.936119 6.614855 4.925438 5.332528 6.437004 6.199531 4.369228 4.944235 7.685385 6.830586 3.680251 4.389525 3.230101 3.126424 4.329552 3.632494 1.788190 1.787782 0.000000 9.110366 2.536463 8.307425 3.328647 7.115677 4.736347 10.679485 9.892327 8.122600 1.105939 4.097243 3.347223 5.798512 7.498229 5.329226 6.720360 8.209909 9.179960 3.028891 3.599204 10.527906 11.348709 11.305954 10.507651 10.640289 9.228206 7.233418 7.916320 8.853951 0.000000 8.558775 2.535179 7.798231 3.318700 6.852521 4.765978 9.916305 9.643727 7.460612 1.106019 3.343441 4.101886 5.452580 7.558049 5.762114 7.089091 7.488455 8.737316 3.481854 3.091643 9.602763 10.644197 10.539193 10.233667 10.424997 9.154981 6.735292 7.030990 8.203525 1.788502 0.000000 8.942574 2.533207 8.481309 4.093961 7.463773 5.370687 10.429771 9.792727 7.636864 1.105958 3.345274 3.361465 6.170257 7.998900 6.120172 7.408244 8.342125 9.472158 4.235562 4.287701 10.239999 11.233016 10.917632 10.250162 10.668274 9.199999 6.781562 7.361122 8.207478 1.787081 1.786975 0.000000 6.344559 2.527329 6.440733 4.119754 5.794949 4.651234 7.712101 7.264405 4.733149 3.390096 1.106056 3.313402 4.795669 6.541253 5.563630 6.437079 6.349082 7.531867 4.942774 4.321821 7.570717 8.641356 8.021981 7.533016 8.259247 6.856805 3.977005 4.470990 5.128287 4.395930 3.715998 3.233680 0.000000 5.949149 2.531849 5.664230 3.402946 5.136561 4.048807 7.145294 7.228977 4.586541 3.294524 1.106145 4.101538 3.963974 6.149886 5.285326 6.208147 5.314307 6.738186 4.349154 3.165440 6.811477 8.008490 7.638439 7.672393 8.111745 6.963365 4.046186 4.028234 5.253905 4.321937 3.129727 3.577340 1.787029 0.000000 4.663989 2.533419 4.657748 3.336837 4.054704 3.359653 6.128794 5.667373 3.258428 4.095025 1.104988 3.400462 3.175951 4.896064 4.341661 5.013035 4.629480 5.746525 4.358942 3.558088 6.051584 6.990914 6.556293 6.072428 6.607692 5.307776 2.463238 3.086753 3.913644 4.970619 4.336061 4.379826 1.787919 1.788638 0.000000 7.548134 2.527756 7.447319 4.119409 6.302615 4.579688 9.302581 7.808917 6.342006 3.397029 3.314722 1.105910 5.437442 6.399339 4.734283 5.686880 7.728281 8.377230 4.379238 4.944855 9.457061 10.063942 9.655869 8.149981 8.706478 7.010127 5.274645 6.549018 6.745654 3.714662 4.404740 3.250722 3.108482 4.317538 3.666130 0.000000 6.277899 2.529087 6.036917 3.331079 4.785190 3.248193 8.133904 6.385299 5.426504 4.098346 3.395961 1.105065 4.122718 4.688949 3.126409 3.932645 6.475533 6.870646 3.661157 4.327944 8.400698 8.774277 8.574150 6.861919 7.187029 5.512866 4.329854 5.808079 5.968084 4.339979 4.969323 4.391299 3.661608 4.418416 3.289058 1.789771 0.000000 7.878857 2.532387 7.374913 3.401150 6.013865 3.913843 9.708890 8.082345 7.034638 3.307930 4.102200 1.106001 5.117287 5.902996 3.775997 4.895625 7.696865 8.176429 3.242318 4.386785 9.884088 10.325442 10.220725 8.618389 8.824321 7.199766 5.960969 7.266682 7.633280 3.140328 4.330321 3.604395 4.317340 4.969190 4.422967 1.787122 1.788272 0.000000 3.930379 3.757838 2.751078 2.754035 2.174310 2.175651 5.219224 5.265271 3.722515 5.205284 3.432486 4.960486 1.098615 3.432050 3.432201 3.905917 2.433337 3.675967 3.740313 2.508268 5.024124 5.740732 6.069670 6.082878 5.822412 5.085319 3.396397 3.452981 4.808420 5.782208 5.101306 5.988798 4.493037 3.337252 2.927960 5.734815 4.687603 5.605280 0.000000 3.600222 6.521014 2.763588 5.463483 2.182696 3.946659 5.095812 3.176526 4.782379 8.319970 6.638773 6.458917 3.435090 1.096946 3.444552 2.178378 3.791638 2.597639 5.942227 5.943800 5.718427 5.024173 5.832686 4.233003 3.066160 2.682130 4.502372 5.456805 5.536125 8.577958 8.645324 9.051457 7.444550 7.107218 5.771475 7.286586 5.550126 6.836994 4.341468 0.000000 6.518145 3.769522 5.463437 2.760640 3.946366 2.181398 8.318622 6.618249 6.475243 5.102787 5.105826 3.422329 3.434855 3.444795 1.096993 2.179328 5.942912 5.947752 2.505916 3.744851 8.587481 8.634972 9.049202 7.460241 7.030869 5.760126 5.583681 6.824508 7.324818 4.924387 5.685433 5.906033 5.865699 5.741463 4.919764 4.493989 3.021566 3.198195 4.341557 4.347555 0.000000 5.630476 5.745000 4.730060 4.729075 3.450037 3.449895 7.364254 5.157166 6.200298 7.372604 6.534125 5.227519 3.903793 2.175139 2.175527 1.096465 5.572005 4.847322 4.794841 5.541181 7.899588 7.445295 8.052878 6.050970 5.276923 4.268052 5.507009 6.839188 6.953158 7.346631 7.910253 8.110836 7.280413 7.196325 5.945635 6.147700 4.383462 5.237792 5.002289 2.504139 2.505170 0.000000 0.6658265 0.2096120 0.1835637 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= 222 222 222 222 222 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 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= 12246 NPrTT= 58382 LenC2= 10979 LenP2D= 33493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.14D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1126.36605357974 -1126.59884372441 -0.232790144671 -1127.01079972904 -0.411956004638 -1127.01012026289 0.000679466155 -1127.01240719277 -0.002286929879 -1127.01265591267 -0.000248719906 -1127.01266728527 -0.000011372597 -1127.01271973976 -0.000052454491 -1127.01272064135 -0.000000901583 -1127.01272061734 0.000000024007 -1127.01272086689 -0.000000249554 -1127.01272088461 -0.000000017715 -1127.01272088583 -0.000000001221 -1127.01272088589 -0.000000000060 -1127.01272088591 -0.000000000022 -1127.01272089 15 1.123242155787e+03 -5.349492388609e+03 1.749437289081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53618353e-02 -2.12714643e-01 4.23922719e-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 14 14 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 1 1 1 1 -0.001245865 -0.004718288 -0.005660410 0.001537938 -0.005476436 -0.006450933 0.004174341 0.012213605 0.012507012 0.003733279 0.009406738 0.015971283 -0.034325108 -0.017103892 0.011500238 0.015472996 -0.008319269 0.004708367 -0.003233452 -0.000051588 0.002749053 -0.000540032 0.001278886 -0.003871226 0.000867022 -0.003116074 -0.000839477 0.003075432 0.000129677 0.002872347 -0.000872966 -0.002937257 -0.000846575 0.000490318 0.001355874 -0.003665850 0.007734776 -0.002524774 0.000586209 -0.000228730 0.016171960 -0.012442468 0.003137769 0.010395002 -0.008357643 0.000090547 0.008707716 -0.007414337 -0.000235583 -0.005016067 0.005937361 -0.006597894 0.004068660 -0.000543533 0.006791285 0.004013972 -0.000674044 0.000316316 -0.005232562 0.005973874 -0.000644211 -0.003518117 0.007033033 -0.006310280 0.004455381 0.001358608 -0.003609472 -0.005224225 -0.003690031 -0.003535513 -0.004267712 -0.005372630 -0.004740698 0.006227580 -0.001261960 0.005557169 0.003018464 -0.003427812 0.007510720 0.000864040 -0.003169945 0.003571635 -0.003498098 0.005905012 -0.002340437 -0.006508952 -0.003210057 0.006319004 0.004512182 0.001372148 0.000666970 -0.003492618 0.007044517 0.003575483 -0.005170226 -0.003658310 0.002415858 -0.006502127 -0.003171937 -0.003597547 -0.003529399 0.005948941 -0.007490943 0.000761002 -0.003159481 0.003556461 -0.004296721 -0.005332965 -0.005589084 0.002993680 -0.003511965 0.004709333 0.006229192 -0.001299626 -0.000169362 -0.004740190 0.004009881 -0.006892073 0.001168817 -0.000287699 0.006721404 0.001277367 -0.000351284 0.000173193 0.005994794 -0.003805687 0.034325108 0.006387953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.02802246624 -1127.02807926165 -0.000056795409 -1127.02848476582 -0.000405504163 -1127.02848501767 -0.000000251853 -1127.02848540698 -0.000000389310 -1127.02848559965 -0.000000192676 -1127.02848563701 -0.000000037357 -1127.02848563729 -0.000000000280 -1127.02848563740 -0.000000000108 -1127.02848563737 0.000000000029 -1127.02848564 10 1.121946396882e+03 -5.286684789467e+03 1.718726369010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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-1.24005 -0.96336 -0.57891 0.02902 0.36733 0.13357 0.00290 0.57500 0.46652 2.57964 -0.21854 2.75230 0.00352 -0.02936 -0.02629 0.00516 -0.09364 -0.01081 -0.00423 0.00339 -0.02818 0.00667 -0.11957 0.02612 -0.00384 0.01975 0.00823 -0.00953 0.01434 -0.00678 -0.05820 -0.00119 0.07723 0.07175 -0.00212 0.00075 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74954 1.22057 0.89625 1.08530 0.79687 0.31702 1.97457 1.97453 1.97470 0.01049 0.01062 0.01052 0.43523 0.43143 0.43370 0.13538 0.14797 0.14316 0.74954 1.22057 0.89624 1.08532 0.79713 0.31628 1.97452 1.97444 1.97484 0.01050 0.01069 0.01044 0.43510 0.42993 0.43542 0.13624 0.14983 0.14250 1.17419 0.81425 0.69399 0.87205 0.88091 0.91456 0.91750 0.16389 0.25727 0.26415 1.17419 0.81425 0.69403 0.87167 0.87655 0.92211 0.91429 0.15641 0.26393 0.26419 1.17444 0.81396 0.75564 0.38921 0.90363 0.84621 0.81560 -0.18240 -0.06191 0.02705 1.17444 0.81396 0.75569 0.38861 0.90225 0.84630 0.81645 -0.18149 -0.05556 0.02234 1.17418 0.81445 0.70294 0.82991 0.92696 0.90865 0.91015 0.26877 0.23721 0.24039 1.17417 0.81445 0.70288 0.83209 0.90924 0.91199 0.92783 0.23608 0.24202 0.27535 1.17417 0.81444 0.70254 0.83497 0.92183 0.92181 0.90541 0.24737 0.26315 0.23232 1.17418 0.81445 0.70297 0.82973 0.93192 0.90558 0.90808 0.27739 0.23359 0.23596 1.17417 0.81443 0.70162 0.83998 0.92294 0.92440 0.90234 0.25105 0.26932 0.22720 1.17417 0.81445 0.70306 0.83161 0.90907 0.90711 0.93355 0.23485 0.23047 0.28532 1.17436 0.81392 0.74694 0.57681 0.90932 0.86773 0.84269 0.10997 0.25850 0.28518 1.17437 0.81406 0.74850 0.56117 0.92753 0.86048 0.83064 0.15722 0.13353 0.19049 1.17437 0.81406 0.74854 0.56345 0.92649 0.85972 0.83095 0.15782 0.14898 0.19090 1.17442 0.81412 0.75468 0.51712 0.91690 0.86378 0.82334 -0.04242 0.19032 0.22186 0.50729 0.25495 0.50540 0.25652 0.50633 0.25649 0.50644 0.25537 0.50327 0.26433 0.50320 0.26425 0.50288 0.26221 0.50319 0.26074 0.50331 0.26891 0.50333 0.24165 0.50311 0.25232 0.50299 0.26909 0.50318 0.26221 0.50331 0.26423 0.50326 0.26459 0.50285 0.26213 0.50309 0.26119 0.50321 0.26918 0.50417 0.23902 0.50327 0.26166 0.50248 0.24347 0.50328 0.26913 0.51671 0.25489 0.51665 0.25177 0.51652 0.25540 0.51698 0.26287 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 Si Si 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 H H H H 1.252153 1.250477 -0.952759 -0.951620 0.518570 0.517006 -1.013629 -1.026102 -1.018004 -1.013855 -1.027460 -1.023668 -0.585424 -0.397984 -0.415296 -0.234123 0.237765 0.238087 0.237180 0.238190 0.232394 0.232548 0.234911 0.236066 0.227780 0.255022 0.244565 0.227911 0.234610 0.232460 0.232152 0.235021 0.235721 0.227617 0.256804 0.235065 0.254043 0.227594 0.228397 0.231583 0.228085 0.220148 0.00000 -9.30945274e-03 -2.84944676e-01 -8.97286770e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0237 -0.7243 -0.0228 0.7250 -109.7936 -115.7676 -116.4526 0.0789 0.1302 -3.3167 4.2110 -1.7630 -2.4480 0.0789 0.1302 -3.3167 -3.3228 78.3900 23.7383 1.0765 36.5147 0.6928 -0.2697 14.9651 -8.7538 -1.9789 -6489.8798 -1774.0043 -808.5656 23.8454 -80.0638 16.7309 -14.7738 -63.0690 13.6539 -1324.3787 -1218.1317 -409.9031 47.9010 -26.0937 8.5808 0 -1127.0284856 7.623E-9 1.664E-5 3.130779,-1.310769,-1.82001,0.0586649,0.0967925,-2.4658567 C01 [X(C14H26Si2)] -0.0093095 -0.2849447 -0.0089729 @ -0.000024263 -0.000016881 0.000002791 0.000046574 -0.000010363 0.000008211 0.000006527 0.000018628 0.000054209 -0.000025352 0.000009097 0.000046952 0.000020287 -0.000046254 0.000020681 -0.000028617 -0.000046809 0.000012858 0.000007223 -0.000004746 -0.000004555 -0.000014979 -0.000001866 0.000020711 -0.000005666 -0.000015072 -0.000026776 -0.000004608 0.000012699 0.000020830 -0.000013054 -0.000031387 -0.000017563 0.000034074 0.000015023 -0.000008302 -0.000004707 0.000024432 -0.000026693 0.000025163 0.000031840 -0.000032140 0.000002479 0.000018226 -0.000012027 -0.000009880 -0.000009410 -0.000012244 -0.000005443 0.000020258 -0.000001544 0.000008031 0.000015981 -0.000028938 -0.000015762 0.000015663 -0.000031295 0.000019993 0.000003376 -0.000008636 -0.000005684 0.000001600 0.000005375 0.000000756 0.000005839 0.000011240 -0.000000173 0.000009254 -0.000001187 -0.000004800 -0.000004810 0.000005988 0.000008357 0.000012322 -0.000012683 0.000006356 -0.000006358 -0.000004695 -0.000005745 0.000008850 0.000003935 0.000011830 0.000013720 0.000015167 0.000000310 -0.000005288 0.000018735 0.000000894 -0.000004035 -0.000016631 0.000009075 0.000002963 -0.000002497 -0.000012022 -0.000010896 -0.000003653 -0.000020119 -0.000001693 0.000006057 0.000012088 0.000008384 0.000003729 0.000001496 0.000022272 0.000001078 -0.000008834 -0.000023284 0.000010423 -0.000007030 -0.000004697 0.000007337 -0.000005453 -0.000010552 -0.000020905 -0.000005337 -0.000000399 0.000004659 -0.000004548 -0.000001068 0.000003158 0.000009955 -0.000011789 -0.000003772 0.000000608 -0.000002770 -0.000007388 224.3207999999999 AuxInfo=1/0/N:7,8,9,10,11,12,16,14,15,13,3,4,5,6,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42SiSiCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s1;s2;s2;s2;s5s6;s5;s6;s14s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000140383 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.3207999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,16,14,15,13,3,4,5,6,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42SiSiCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s1;s2;s2;s2;s5s6;s5;s6;s14s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18045.inp" -scrdir="/scratch/" chk=000140383-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140383 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 28 28 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 1 1 1 1 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000231 0.000055 0.080132 0.026716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076883e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.9835238264 228 512 228 69 69 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 0 224.3207999999999 AuxInfo=1/0/N:7,8,9,10,11,12,16,14,15,13,3,4,5,6,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42SiSiCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s1;s2;s2;s2;s5s6;s5;s6;s14s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.657058 0.000000 1.944045 6.080438 0.000000 6.211406 1.944346 5.111002 0.000000 2.924050 4.969584 1.517081 3.874846 0.000000 5.047582 2.921442 3.874683 1.516835 2.487309 0.000000 1.917670 8.270600 3.117892 7.786860 4.501025 6.710277 0.000000 1.915058 7.436660 3.163912 7.053625 3.661853 5.721969 3.132882 0.000000 1.914136 5.615757 3.157332 5.703432 3.589245 4.883316 3.137245 3.128851 0.000000 8.437106 1.917747 7.772021 3.118877 6.701937 4.499389 9.938507 9.328672 7.311647 0.000000 5.729804 1.914385 5.565849 3.155643 4.865172 3.664102 7.138440 6.759384 4.321927 3.130313 0.000000 7.050789 1.914001 6.715185 3.154679 5.465207 3.571382 8.847856 7.346607 6.055620 3.137448 3.139734 0.000000 3.831612 3.731901 2.555908 2.557353 1.419729 1.420675 5.370157 4.808476 3.858002 5.361482 3.768894 4.564405 0.000000 3.638035 5.468403 2.556533 4.366677 1.421740 2.849848 5.296070 3.629730 4.461213 7.241812 5.686903 5.520966 2.437960 0.000000 5.468119 3.733743 4.366483 2.555136 2.849429 1.421006 7.241914 5.674887 5.538032 5.300230 4.711669 3.683666 2.437831 2.452514 0.000000 4.879831 4.953707 3.853000 3.852586 2.459164 2.459309 6.632823 4.743430 5.356945 6.637716 5.618697 4.730577 2.807374 1.411872 1.412431 0.000000 2.503350 6.080522 1.107708 5.083797 2.170287 4.085355 3.210003 4.087650 3.363660 7.616163 5.433526 7.009225 2.676287 3.445357 4.866488 4.611582 0.000000 2.501032 7.036553 1.108470 5.904190 2.171218 4.591658 3.261298 3.312160 4.084385 8.715929 6.643875 7.597379 3.382001 2.756692 4.872925 4.128234 1.777559 0.000000 7.153417 2.502532 5.947650 1.107898 4.617448 2.169060 8.758963 7.859735 6.745900 3.202751 4.079453 3.366457 3.419173 4.868489 2.706093 4.092521 5.971712 6.632926 0.000000 6.337418 2.503356 5.126734 1.107968 4.112187 2.171805 7.720057 7.434599 5.838554 3.273833 3.293324 4.083456 2.716207 4.868451 3.417778 4.591837 4.862704 5.921891 1.778510 0.000000 2.536087 8.202111 3.332300 7.709462 4.745987 6.785032 1.105937 4.099153 3.342985 9.742692 6.972997 9.003328 5.392900 5.761341 7.506953 7.067217 3.041177 3.590480 8.713392 7.490874 0.000000 2.535823 8.983484 3.313555 8.307463 4.758981 7.133397 1.105980 3.356473 4.102106 10.671940 7.999627 9.532319 5.795166 5.401217 7.549867 6.797247 3.485819 3.073755 9.214116 8.241125 1.788417 0.000000 2.532661 8.842243 4.092772 8.553376 5.372649 7.503605 1.105969 3.338586 3.363975 10.519129 7.582444 9.309166 6.215726 6.080057 7.999019 7.373194 4.243180 4.274629 9.550865 8.535310 1.787067 1.787064 0.000000 2.524759 8.008639 4.125193 7.844802 4.665566 6.589481 3.362116 1.106091 3.319171 9.888287 7.172261 7.823499 5.703857 4.665315 6.562856 5.686009 4.944888 4.325768 8.685396 8.239956 4.368904 3.691987 3.193049 0.000000 2.536279 8.245863 3.392118 7.658061 4.005520 6.243304 3.328154 1.105976 4.096855 10.134914 7.684565 8.167597 5.313793 3.798701 6.084524 4.984648 4.350596 3.164628 8.397746 8.014769 4.353536 3.175948 3.609541 1.787067 0.000000 2.530488 6.823592 3.369236 6.481719 3.380590 5.132301 4.096841 1.104895 3.356721 8.739086 6.361740 6.527835 4.452474 3.051597 4.897315 3.942897 4.381464 3.620284 7.209673 7.004628 4.970765 4.360231 4.362994 1.788212 1.790320 0.000000 2.527713 4.700468 3.353900 4.922062 3.289711 4.138023 4.098965 3.360687 1.105362 6.466902 3.563532 4.981865 3.359587 4.020413 4.725780 4.674213 3.685103 4.347714 5.929554 5.214720 4.347610 4.970023 4.384942 3.647404 4.381363 3.215133 0.000000 2.535912 5.505019 3.387663 5.600945 3.907151 4.993264 3.331381 4.097070 1.105868 7.033825 4.021751 6.268890 3.900420 5.019170 5.889225 5.897957 3.223021 4.373917 6.692316 5.537584 3.160175 4.348197 3.641219 4.329461 4.973731 4.380849 1.789142 0.000000 2.526620 6.345707 4.121513 6.650909 4.605769 5.869743 3.375852 3.315688 1.105989 8.006183 4.936119 6.614854 4.925437 5.332528 6.437004 6.199530 4.369228 4.944235 7.685384 6.830586 3.680251 4.389525 3.230101 3.126424 4.329552 3.632495 1.788190 1.787782 0.000000 9.110366 2.536463 8.307425 3.328647 7.115676 4.736346 10.679485 9.892327 8.122600 1.105940 4.097243 3.347224 5.798511 7.498229 5.329227 6.720359 8.209908 9.179959 3.028891 3.599204 10.527905 11.348709 11.305954 10.507651 10.640288 9.228206 7.233417 7.916320 8.853951 0.000000 8.558776 2.535179 7.798231 3.318700 6.852521 4.765979 9.916305 9.643728 7.460612 1.106019 3.343441 4.101887 5.452580 7.558049 5.762114 7.089091 7.488455 8.737316 3.481855 3.091643 9.602763 10.644197 10.539193 10.233667 10.424997 9.154981 6.735292 7.030990 8.203525 1.788502 0.000000 8.942574 2.533206 8.481309 4.093960 7.463773 5.370687 10.429771 9.792727 7.636864 1.105957 3.345274 3.361466 6.170257 7.998900 6.120172 7.408243 8.342125 9.472158 4.235561 4.287700 10.239998 11.233016 10.917633 10.250162 10.668274 9.199999 6.781561 7.361122 8.207478 1.787081 1.786975 0.000000 6.344559 2.527329 6.440733 4.119754 5.794948 4.651233 7.712100 7.264405 4.733149 3.390096 1.106056 3.313402 4.795668 6.541253 5.563630 6.437079 6.349081 7.531867 4.942774 4.321821 7.570717 8.641356 8.021980 7.533016 8.259246 6.856804 3.977004 4.470990 5.128286 4.395930 3.715999 3.233680 0.000000 5.949149 2.531850 5.664231 3.402947 5.136561 4.048808 7.145294 7.228978 4.586540 3.294524 1.106145 4.101539 3.963973 6.149886 5.285327 6.208147 5.314307 6.738186 4.349155 3.165441 6.811476 8.008490 7.638438 7.672393 8.111744 6.963366 4.046186 4.028233 5.253904 4.321938 3.129728 3.577340 1.787030 0.000000 4.663989 2.533419 4.657748 3.336837 4.054704 3.359653 6.128793 5.667373 3.258427 4.095025 1.104988 3.400462 3.175950 4.896063 4.341660 5.013034 4.629480 5.746524 4.358941 3.558087 6.051583 6.990914 6.556293 6.072428 6.607692 5.307776 2.463238 3.086753 3.913644 4.970619 4.336061 4.379826 1.787919 1.788639 0.000000 7.548134 2.527756 7.447319 4.119409 6.302615 4.579687 9.302580 7.808916 6.342005 3.397030 3.314722 1.105910 5.437441 6.399339 4.734283 5.686880 7.728280 8.377229 4.379239 4.944855 9.457060 10.063941 9.655869 8.149980 8.706477 7.010126 5.274644 6.549018 6.745653 3.714663 4.404741 3.250723 3.108482 4.317538 3.666130 0.000000 6.277900 2.529087 6.036917 3.331079 4.785190 3.248193 8.133903 6.385299 5.426504 4.098345 3.395961 1.105064 4.122718 4.688949 3.126409 3.932645 6.475533 6.870646 3.661156 4.327944 8.400698 8.774277 8.574150 6.861920 7.187028 5.512866 4.329854 5.808079 5.968084 4.339979 4.969323 4.391298 3.661608 4.418417 3.289058 1.789770 0.000000 7.878857 2.532387 7.374913 3.401151 6.013865 3.913843 9.708890 8.082345 7.034638 3.307931 4.102200 1.106002 5.117287 5.902996 3.775998 4.895625 7.696865 8.176429 3.242319 4.386785 9.884088 10.325442 10.220725 8.618389 8.824321 7.199766 5.960968 7.266683 7.633280 3.140329 4.330322 3.604396 4.317340 4.969192 4.422968 1.787123 1.788271 0.000000 3.930380 3.757839 2.751079 2.754035 2.174311 2.175651 5.219224 5.265271 3.722514 5.205283 3.432486 4.960486 1.098615 3.432050 3.432202 3.905916 2.433337 3.675968 3.740313 2.508267 5.024124 5.740733 6.069670 6.082879 5.822412 5.085320 3.396397 3.452981 4.808420 5.782208 5.101305 5.988797 4.493036 3.337252 2.927959 5.734815 4.687602 5.605280 0.000000 3.600223 6.521014 2.763588 5.463483 2.182695 3.946659 5.095812 3.176526 4.782379 8.319970 6.638773 6.458917 3.435090 1.096946 3.444551 2.178378 3.791638 2.597638 5.942226 5.943800 5.718426 5.024173 5.832686 4.233003 3.066160 2.682130 4.502373 5.456805 5.536125 8.577957 8.645324 9.051457 7.444550 7.107218 5.771475 7.286585 5.550126 6.836994 4.341468 0.000000 6.518145 3.769522 5.463437 2.760640 3.946365 2.181397 8.318621 6.618249 6.475242 5.102787 5.105827 3.422329 3.434855 3.444795 1.096993 2.179328 5.942912 5.947752 2.505917 3.744852 8.587481 8.634972 9.049201 7.460241 7.030868 5.760125 5.583681 6.824509 7.324818 4.924387 5.685434 5.906033 5.865699 5.741464 4.919764 4.493989 3.021566 3.198196 4.341557 4.347554 0.000000 5.630477 5.745000 4.730061 4.729076 3.450037 3.449895 7.364254 5.157166 6.200298 7.372605 6.534126 5.227518 3.903793 2.175140 2.175527 1.096466 5.572005 4.847322 4.794841 5.541181 7.899588 7.445296 8.052878 6.050971 5.276923 4.268052 5.507010 6.839189 6.953158 7.346631 7.910253 8.110836 7.280412 7.196325 5.945635 6.147700 4.383462 5.237792 5.002290 2.504139 2.505169 0.000000 C14H26Si2 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 0 224.3207999999999 AuxInfo=1/0/N:7,8,9,10,11,12,16,14,15,13,3,4,5,6,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42SiSiCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s1;s2;s2;s2;s5s6;s5;s6;s14s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6658265 0.2096120 0.1835637 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= 12246 NPrTT= 58382 LenC2= 10979 LenP2D= 33493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.14D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1126.42360672538 -1126.63425246628 -0.210645740897 -1127.02676285147 -0.392510385198 -1127.02623387735 0.000528974128 -1127.02784608463 -0.001612207282 -1127.02789641724 -0.000050332611 -1127.02790324241 -0.000006825167 -1127.02838925398 -0.000486011575 -1127.02838952406 -0.000000270080 -1127.02838984905 -0.000000324989 -1127.02839013766 -0.000000288610 -1127.02839015418 -0.000000016524 -1127.02839015507 -0.000000000882 -1127.02839015520 -0.000000000134 -1127.02839015522 -0.000000000020 -1127.02839015523 -0.000000000011 -1127.02839016 16 1.121946881217e+03 -5.286685244293e+03 1.718726449094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791241. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.49D+02 9.88D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 6.97D+01 1.85D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.67D-01 3.97D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.20D-05 3.85D-04. 54 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.41D-09 6.51D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.33D-13 3.70D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.01D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 563 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.551 0.077 191.085 0.072 16.735 160.728 396.398 0.149 329.658 0.254 51.818 282.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3096.600S 2017-07-13T16:22:42.000+02:00 -65.43141 -65.43093 -9.90816 -9.90809 -9.89553 -9.88973 -9.88958 -9.88897 -9.87963 -9.87926 -9.86776 -9.86745 -9.86545 -9.86524 -9.86503 -9.86432 -5.05234 -5.05187 -3.46297 -3.46259 -3.46252 -3.46247 -3.46213 -3.46199 -0.76827 -0.69864 -0.67655 -0.64111 -0.63802 -0.60665 -0.60569 -0.60487 -0.60386 -0.60295 -0.59690 -0.52773 -0.50290 -0.44228 -0.41256 -0.41048 -0.41002 -0.39123 -0.36846 -0.36607 -0.36317 -0.36031 -0.35917 -0.35710 -0.35170 -0.34958 -0.34459 -0.33898 -0.33822 -0.33629 -0.33562 -0.33215 -0.33001 -0.32180 -0.31626 -0.29996 -0.28592 -0.27064 -0.25913 -0.25652 -0.25604 -0.25482 -0.25371 -0.20344 -0.19125 -0.02643 -0.02435 0.05147 0.06582 0.07072 0.07324 0.07415 0.07924 0.08103 0.09025 0.09335 0.09940 0.11967 0.12460 0.12609 0.12817 0.13025 0.13553 0.14127 0.14385 0.15146 0.15738 0.15901 0.16425 0.16816 0.16957 0.17575 0.18107 0.18398 0.18654 0.19015 0.19925 0.20233 0.20631 0.20788 0.21322 0.21869 0.21937 0.22326 0.23683 0.24198 0.24666 0.25682 0.26345 0.26612 0.27198 0.27818 0.28248 0.28744 0.29014 0.29493 0.29795 0.31088 0.31410 0.31848 0.32536 0.33482 0.33674 0.35213 0.35866 0.36340 0.38011 0.38737 0.40077 0.40272 0.40711 0.41351 0.41479 0.41538 0.42477 0.43968 0.45463 0.46962 0.47319 0.50047 0.50747 0.51568 0.51697 0.52313 0.53329 0.53654 0.54348 0.55037 0.56082 0.58288 0.58813 0.60304 0.62893 0.64412 0.68018 0.68526 0.71232 0.73052 0.78111 0.80267 0.82634 0.86517 0.86782 0.90173 0.90681 0.91490 0.92038 0.93971 0.95179 0.97717 0.98299 1.00142 1.03288 1.03802 1.04174 1.05027 1.06193 1.07983 1.08300 1.09250 1.09482 1.10608 1.10886 1.11873 1.11992 1.13684 1.14143 1.15403 1.16248 1.17311 1.17495 1.17694 1.23172 1.24160 1.27374 1.31494 1.33458 1.39905 1.41837 1.50521 5.01486 5.01730 5.01980 5.02247 5.05398 5.07517 5.60304 5.62756 22.36109 22.55888 22.56613 22.59877 22.60311 22.60758 22.61422 22.61643 22.61793 22.66090 22.67218 22.69792 22.72882 22.80284 142.95812 142.98620 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 Si Si 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 H H H H 1.252668 1.250671 -0.952832 -0.951599 0.518561 0.517334 -1.013753 -1.026203 -1.018164 -1.013837 -1.027460 -1.023705 -0.585525 -0.397999 -0.415453 -0.234124 0.237786 0.238063 0.237101 0.238111 0.232397 0.232545 0.234916 0.236054 0.227768 0.254993 0.244558 0.227911 0.234616 0.232439 0.232139 0.235009 0.235712 0.227606 0.256808 0.235056 0.254023 0.227575 0.228414 0.231582 0.228099 0.220137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Si Si C C C C C C C C C C C C C C 1.252668 1.250671 -0.476983 -0.476387 0.518561 0.517334 -0.313895 -0.307388 -0.311079 -0.314250 -0.307333 -0.307050 -0.357111 -0.166417 -0.187354 -0.013988 0.00000 6.92550173e-03 -2.83740050e-01 2.52562467e-02 2.55550855e+02 7.70896045e-02 1.91085340e+02 7.23406830e-02 1.67346191e+01 1.60727890e+02 -18.2097 -17.1147 -5.6121 -5.0183 -0.0017 -0.0017 -0.0012 18.9787 39.4158 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 -17.4305 17.3578 39.0100 43.6696 65.5860 73.4337 109.2523 115.6710 126.4161 133.7445 135.5033 140.0938 149.6189 157.6708 165.1307 168.8939 185.6404 200.8081 207.5795 212.3576 213.7364 215.3661 269.9453 273.4995 284.6758 382.7296 435.9930 488.4370 553.6442 558.6742 573.6704 616.6536 660.5165 680.7341 688.2814 690.3007 692.4093 699.0471 711.7187 723.7665 732.6912 736.1673 742.3070 746.6607 789.7199 808.3472 822.9585 849.0872 850.6179 896.5598 898.9886 901.7760 905.2273 910.6321 915.4178 919.0475 924.8820 933.1642 977.1961 986.9608 1072.2155 1116.8125 1128.7200 1165.4687 1171.6871 1178.8206 1182.8142 1257.1108 1287.4197 1290.0374 1290.7391 1294.1219 1302.0798 1305.3985 1312.0613 1377.6330 1430.8820 1440.0698 1440.4195 1441.5652 1443.8571 1445.5640 1447.4263 1449.5259 1450.0995 1453.4562 1454.5483 1455.5769 1456.5795 1462.7507 1466.2840 1475.3687 1588.3626 1608.1950 2976.8951 2977.0143 2977.8554 2978.2906 2978.5215 2978.8164 2979.7153 2980.2122 3038.9001 3040.2256 3077.9559 3077.9940 3079.3486 3079.6797 3081.1765 3081.3680 3081.7964 3082.6093 3085.2492 3086.3457 3087.8315 3088.3413 3103.8923 3112.2988 3123.5543 3147.3529 2.9743 3.3156 3.1314 3.0221 3.5708 3.6466 1.0243 1.0614 1.0691 1.0355 1.2001 1.2495 1.7863 2.5895 2.4619 2.6112 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