Gaussian 09 GINC-KIMIK2073 CBGUSER 000143598 EM64L-G09RevD.01 19-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 192.26819999999992 0 1 AuxInfo=1/0/N:13,4,5,6,8,9,10,11,3,7,12,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31SSiCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s7;s8;s9;s1s10s11;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9747.inp" -scrdir="/scratch/" chk=000143598.chk nprocshared=4 mem=3GB #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 000143598 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 28 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 12 13 3 4 5 6 7 14 15 16 17 18 19 20 21 22 23 24 8 9 10 25 11 26 12 27 12 28 29 30 31 1.7821 1.8151 1.8753 1.8753 1.8753 1.8752 1.5108 1.0977 1.0976 1.094 1.094 1.0941 1.0941 1.0941 1.0938 1.0939 1.0939 1.0941 1.3853 1.3851 1.3948 1.0862 1.3949 1.0863 1.3948 1.0871 1.3949 1.0873 1.093 1.0934 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 4 4 5 2 2 2 7 7 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 9 9 10 25 25 11 26 26 12 27 27 12 28 28 10 11 11 29 30 31 30 31 31 101.7392 109.45 109.4748 109.4877 109.47 109.4743 109.4706 115.4992 108.8686 108.8713 109.0377 109.0401 105.0083 110.6727 110.6774 110.6817 108.237 108.2453 108.2339 110.5233 110.7084 111.0089 108.1672 108.0116 108.3183 111.002 110.7108 110.5254 108.3227 108.0068 108.17 119.2989 119.3155 121.3856 119.3027 121.3158 119.3813 119.3148 121.3182 119.3669 120.0096 118.6982 121.2906 119.9954 118.9521 121.0524 120.0038 120.0044 119.9918 110.7704 110.3542 109.0948 109.4561 108.4703 108.6438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 14 14 15 15 3 3 9 9 3 3 8 8 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 11 29 30 31 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 8 9 8 9 10 25 10 25 11 26 11 26 12 27 12 27 12 28 12 28 1 11 1 11 1 10 1 10 -59.9947 119.9699 65.9094 -55.4675 -174.7592 179.999 56.9795 -56.9763 -60.0133 176.9672 63.0114 59.9982 -63.0213 -176.9771 -59.9996 59.9954 179.9923 -179.9902 -59.9952 60.0017 60.0095 -179.9955 -59.9986 -176.1245 -56.2942 64.0446 -56.1491 63.6813 -175.98 63.8535 -176.3162 -55.9774 -64.0369 56.3045 176.1413 175.9771 -63.6815 56.1553 55.9772 176.3186 -63.8446 90.0046 -90.0199 -147.0655 32.9101 -32.9308 147.0447 179.9829 0.1426 0.0079 -179.8324 -179.9792 -0.0492 -0.0042 179.9258 -0.0095 -179.5657 179.8339 0.2778 0.002 -179.9838 -179.9293 0.0849 179.972 0.0075 -0.4836 179.5519 -179.9683 -0.0037 0.0172 179.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 7503 NPrTT= 35836 LenC2= 6814 LenP2D= 21653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.79D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00166 0.00365 0.00618 0.00868 0.01077 0.01104 0.01598 0.01979 0.02140 0.02170 0.02200 0.02212 0.02233 0.02269 0.02274 0.04340 0.04947 0.05152 0.05547 0.05737 0.05947 0.05986 0.05998 0.06020 0.06028 0.06066 0.08608 0.09770 0.10347 0.13121 0.13463 0.13768 0.14691 0.15369 0.15841 0.15949 0.15989 0.15999 0.16000 0.16001 0.16003 0.16009 0.16015 0.16068 0.16113 0.16154 0.16337 0.16523 0.19321 0.20729 0.21014 0.21111 0.21537 0.22061 0.22102 0.22817 0.23677 0.24251 0.25181 0.26794 0.28755 0.32236 0.33937 0.33993 0.34337 0.34341 0.34344 0.34345 0.34355 0.34356 0.34366 0.34384 0.34444 0.34529 0.34639 0.34940 0.35165 0.35248 0.35265 0.35575 0.42779 0.43265 0.46427 0.46912 0.47984 0.51140 RFO step: Lambda=-3.20776343D-08. 1 2 0.00119847 0.00000091 0.00000082 0.00000005 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 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 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 3.49349 3.57980 3.67932 3.62166 3.61771 3.61636 2.86088 2.09297 2.09296 2.08970 2.08970 2.08974 2.08983 2.08998 2.08844 2.08821 2.08998 2.08977 2.68713 2.68783 2.66972 2.07302 2.66866 2.07307 2.67266 2.06978 2.67316 2.07019 2.07998 2.08017 2.08199 1.73545 1.88087 1.90745 1.91159 1.91985 1.92091 1.92263 1.98662 1.86861 1.86742 1.93480 1.93462 1.86604 1.94022 1.93926 1.93532 1.88427 1.88121 1.88114 1.93422 1.93927 1.93696 1.88081 1.88440 1.88599 1.93703 1.94168 1.93169 1.88593 1.88448 1.88084 2.11433 2.11349 2.05517 2.11680 2.08381 2.08255 2.11685 2.08306 2.08319 2.09644 2.10156 2.08513 2.09657 2.10043 2.08608 2.09695 2.10113 2.08448 1.91986 1.91891 1.85604 1.92744 1.92109 1.91929 -1.68759 1.49207 1.08150 -1.04474 -3.12189 3.12901 0.98464 -1.01089 -1.06826 3.07055 1.07502 1.03948 -1.10490 -3.10043 -1.04913 1.04985 3.14159 -3.12715 -1.02817 1.06357 1.03449 3.13347 -1.05797 3.07742 -1.11515 0.98382 -1.14409 0.94652 3.04549 0.97642 3.06704 -1.11718 -1.00132 1.09923 -3.09340 -3.06612 -0.96557 1.12498 1.09718 -3.08545 -0.99490 1.56203 -1.55779 -2.61345 0.54992 -0.54399 2.61937 -3.11483 0.03551 0.00570 -3.12714 3.11930 -0.03610 -0.00124 3.12655 -0.00116 -3.13160 3.13169 0.00125 -0.00778 3.11739 -3.13557 -0.01040 -3.11181 -0.00792 0.01873 3.12262 3.11612 0.01232 -0.00919 -3.11298 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00007 -0.00016 0.00000 0.00004 0.00000 0.00009 0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00007 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00009 -0.00007 -0.00004 -0.00005 0.00014 0.00008 -0.00007 0.00011 0.00006 0.00014 -0.00014 -0.00005 -0.00011 -0.00010 0.00000 0.00012 -0.00001 0.00000 0.00000 0.00010 -0.00003 -0.00005 -0.00003 0.00001 0.00001 -0.00014 0.00010 0.00007 -0.00001 0.00001 -0.00003 0.00008 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00008 -0.00002 0.00004 -0.00009 0.00015 -0.00005 -0.00004 0.00000 0.00081 0.00095 0.00069 0.00079 0.00075 -0.00005 0.00002 0.00005 0.00005 0.00012 0.00015 -0.00009 -0.00002 0.00002 -0.00060 -0.00069 -0.00061 -0.00059 -0.00068 -0.00060 -0.00066 -0.00074 -0.00066 0.00115 0.00116 0.00111 0.00113 0.00114 0.00109 0.00128 0.00129 0.00124 -0.00145 -0.00149 -0.00141 -0.00139 -0.00143 -0.00135 -0.00157 -0.00161 -0.00153 0.00093 0.00079 0.00098 0.00084 0.00071 0.00057 -0.00007 -0.00011 0.00006 0.00003 0.00001 0.00000 -0.00013 -0.00014 0.00016 0.00018 0.00019 0.00021 -0.00003 0.00002 -0.00002 0.00004 -0.00017 -0.00031 -0.00019 -0.00033 0.00011 0.00025 0.00006 0.00020 -0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00008 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00009 -0.00006 -0.00002 0.00016 0.00011 -0.00010 0.00003 -0.00002 -0.00003 0.00005 -0.00003 0.00001 -0.00008 -0.00001 0.00008 -0.00001 0.00000 0.00002 0.00004 0.00003 -0.00011 0.00002 0.00003 -0.00001 -0.00010 0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00007 0.00005 0.00002 -0.00001 -0.00165 -0.00189 0.00038 0.00031 0.00035 0.00038 0.00032 0.00034 0.00049 0.00043 0.00045 0.00032 0.00026 0.00028 -0.00066 -0.00073 -0.00066 -0.00062 -0.00070 -0.00063 -0.00067 -0.00075 -0.00068 0.00025 0.00032 0.00026 0.00020 0.00027 0.00021 0.00037 0.00044 0.00038 -0.00076 -0.00077 -0.00069 -0.00070 -0.00071 -0.00063 -0.00090 -0.00091 -0.00083 0.00012 0.00028 0.00014 0.00030 0.00016 0.00033 0.00011 -0.00001 -0.00005 -0.00017 0.00003 -0.00011 0.00019 0.00005 -0.00029 -0.00019 -0.00016 -0.00007 0.00000 -0.00021 0.00014 -0.00008 0.00024 0.00048 0.00015 0.00038 -0.00010 -0.00034 0.00011 -0.00013 0.00014 -0.00002 -0.00013 -0.00002 0.00001 0.00000 0.00006 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00008 -0.00016 -0.00010 -0.00007 0.00030 0.00019 -0.00017 0.00014 0.00003 0.00010 -0.00010 -0.00008 -0.00010 -0.00018 -0.00001 0.00020 -0.00003 0.00000 0.00002 0.00014 0.00000 -0.00016 -0.00001 0.00004 0.00000 -0.00024 0.00017 0.00009 0.00000 -0.00001 -0.00001 0.00007 -0.00005 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00004 -0.00005 -0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00007 -0.00009 0.00002 0.00003 -0.00007 0.00008 0.00000 -0.00001 -0.00001 -0.00084 -0.00093 0.00107 0.00110 0.00111 0.00033 0.00034 0.00039 0.00054 0.00055 0.00061 0.00023 0.00024 0.00030 -0.00126 -0.00142 -0.00127 -0.00121 -0.00138 -0.00123 -0.00133 -0.00149 -0.00134 0.00141 0.00149 0.00137 0.00133 0.00141 0.00130 0.00166 0.00174 0.00162 -0.00221 -0.00226 -0.00210 -0.00209 -0.00213 -0.00198 -0.00248 -0.00253 -0.00237 0.00105 0.00108 0.00112 0.00114 0.00088 0.00090 0.00004 -0.00012 0.00001 -0.00014 0.00004 -0.00011 0.00006 -0.00008 -0.00013 -0.00001 0.00003 0.00014 -0.00002 -0.00019 0.00012 -0.00004 0.00007 0.00017 -0.00004 0.00005 0.00001 -0.00009 0.00017 0.00007 3.49363 3.57978 3.67919 3.62164 3.61771 3.61636 2.86094 2.09301 2.09296 2.08971 2.08970 2.08973 2.08983 2.08998 2.08845 2.08822 2.08998 2.08977 2.68712 2.68784 2.66974 2.07302 2.66867 2.07307 2.67266 2.06978 2.67315 2.07019 2.07998 2.08018 2.08198 1.73537 1.88071 1.90735 1.91153 1.92015 1.92110 1.92246 1.98676 1.86864 1.86752 1.93470 1.93454 1.86594 1.94004 1.93925 1.93552 1.88424 1.88121 1.88115 1.93436 1.93927 1.93680 1.88080 1.88444 1.88599 1.93679 1.94185 1.93178 1.88593 1.88447 1.88082 2.11440 2.11344 2.05515 2.11683 2.08381 2.08251 2.11686 2.08310 2.08314 2.09642 2.10154 2.08518 2.09657 2.10039 2.08611 2.09703 2.10104 2.08450 1.91988 1.91885 1.85611 1.92743 1.92108 1.91928 -1.68843 1.49113 1.08257 -1.04364 -3.12078 3.12934 0.98498 -1.01050 -1.06772 3.07110 1.07562 1.03971 -1.10465 -3.10013 -1.05039 1.04842 3.14032 -3.12837 -1.02955 1.06234 1.03317 3.13198 -1.05931 3.07883 -1.11367 0.98519 -1.14276 0.94793 3.04679 0.97808 3.06877 -1.11556 -1.00353 1.09698 -3.09550 -3.06820 -0.96770 1.12301 1.09471 -3.08797 -0.99727 1.56308 -1.55672 -2.61233 0.55106 -0.54312 2.62027 -3.11479 0.03540 0.00571 -3.12729 3.11934 -0.03620 -0.00117 3.12647 -0.00128 -3.13161 3.13172 0.00140 -0.00780 3.11720 -3.13544 -0.01044 -3.11174 -0.00776 0.01869 3.12267 3.11612 0.01223 -0.00902 -3.11291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.005444 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094319e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 12 13 3 4 5 6 7 14 15 16 17 18 19 20 21 22 23 24 8 9 10 25 11 26 12 27 12 28 29 30 31 1.8487 1.8944 1.947 1.9165 1.9144 1.9137 1.5139 1.1076 1.1075 1.1058 1.1058 1.1058 1.1059 1.106 1.1052 1.105 1.106 1.1059 1.422 1.4223 1.4128 1.097 1.4122 1.097 1.4143 1.0953 1.4146 1.0955 1.1007 1.1008 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 3 4 4 5 2 2 2 7 7 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 9 9 10 25 25 11 26 26 12 27 27 12 28 28 10 11 11 29 30 31 30 31 31 99.4338 107.766 109.289 109.5263 109.9994 110.0598 110.1587 113.8252 107.0633 106.9951 110.856 110.8453 106.916 111.1663 111.1116 110.8857 107.9607 107.7851 107.7812 110.8226 111.1122 110.9799 107.7625 107.9681 108.0591 110.9839 111.2501 110.6776 108.0556 107.9728 107.764 121.1423 121.0941 117.7523 121.2837 119.3933 119.3212 121.2868 119.3505 119.358 120.1173 120.4105 119.4692 120.1245 120.3455 119.5234 120.1466 120.3859 119.4319 109.9997 109.9457 106.3431 110.4339 110.0704 109.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 14 14 15 15 3 3 9 9 3 3 8 8 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 11 29 30 31 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 8 9 8 9 10 25 10 25 11 26 11 26 12 27 12 27 12 28 12 28 1 11 1 11 1 10 1 -96.6919 85.4891 61.9655 -59.8592 -178.871 179.2792 56.4155 -57.9199 -61.2069 175.9293 61.5939 59.5577 -63.306 -177.6414 -60.1108 60.1517 179.9998 -179.1725 -58.91 60.9381 59.2721 179.5346 -60.6173 176.3233 -63.8935 56.3686 -65.5514 54.2319 174.494 55.945 175.7282 -64.0097 -57.3714 62.9815 -177.2388 -175.6757 -55.3229 64.4569 62.8639 -176.7832 -57.0035 89.4977 -89.2549 -149.7394 31.5079 -31.1685 150.0788 -178.4665 2.0348 0.3266 -179.1722 178.7228 -2.0681 -0.0708 179.1382 -0.0662 -179.4272 179.4329 0.0719 -0.4457 178.6133 -179.6547 -0.5957 -178.2937 -0.4539 1.0733 178.9131 178.5403 0.7058 -0.5264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.26819999999992 AuxInfo=1/0/N:13,4,5,6,8,9,10,11,3,7,12,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31SSiCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s7;s8;s9;s1s10s11;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.076133 0.000000 6.063272 1.875254 0.000000 8.862512 1.875282 3.061898 0.000000 7.037360 1.875315 3.062394 3.062327 0.000000 7.037641 1.875205 3.062549 3.062317 3.062274 0.000000 4.552474 2.870262 1.510798 4.442054 3.536013 3.536105 0.000000 4.058325 3.647018 2.499994 5.227106 3.626211 4.533093 1.385301 0.000000 4.058379 3.647264 2.500049 5.227344 4.533270 3.626875 1.385118 2.415826 0.000000 2.758134 4.858520 3.781694 6.544393 4.688304 5.420333 2.399128 1.394786 2.789510 0.000000 2.758216 4.858860 3.781876 6.544721 5.420621 4.688991 2.399196 2.789720 1.394876 2.415902 0.000000 1.782068 5.362907 4.281204 7.112424 5.486202 5.486426 2.770406 2.415999 2.415981 1.394834 1.394924 0.000000 1.815090 7.295426 6.673118 9.147681 6.830642 7.217962 5.232362 4.525160 4.976845 3.253655 3.857268 2.790436 0.000000 6.504671 2.460274 1.097704 3.217629 4.003291 3.270122 2.137611 3.335651 2.630314 4.491814 3.996163 4.753857 7.322962 0.000000 6.504456 2.460208 1.097555 3.217599 3.269805 4.003272 2.137530 2.630194 3.335454 3.995924 4.491764 4.753675 7.108415 1.741713 0.000000 9.157822 2.482361 3.270021 1.094022 4.015675 3.270631 4.695439 5.676907 5.286449 6.975269 6.661479 7.398020 9.618310 3.044724 3.515401 0.000000 9.157773 2.482423 3.270058 1.094021 3.270558 4.015676 4.695499 5.286258 5.677098 6.661200 6.975560 7.398006 9.453181 3.515466 3.044785 1.772820 0.000000 9.553106 2.482531 4.015464 1.094092 3.270704 3.270703 5.288437 6.018759 6.019094 7.287347 7.287765 7.845436 9.682565 4.225175 4.225096 1.772969 1.772841 0.000000 7.905554 2.480431 4.013535 3.236479 1.094105 3.300934 4.559488 4.691041 5.446300 5.680954 6.319146 6.421662 7.546469 4.854606 4.248429 4.246856 3.524217 3.066560 0.000000 7.318774 2.482926 3.240679 3.302292 1.094097 4.015036 3.788703 3.624743 4.991433 4.758180 5.866669 5.768963 7.141914 4.232896 3.070616 4.298617 3.136643 3.618294 1.772167 0.000000 6.167946 2.486770 3.309921 4.017103 1.093812 3.242652 3.290427 3.167983 4.170185 3.982850 4.818616 4.738742 5.814575 4.309793 3.643214 4.877455 4.288909 4.259356 1.770192 1.773620 0.000000 6.168106 2.486658 3.309992 4.017132 3.242552 1.093927 3.290397 4.169844 3.168617 4.818146 3.983496 4.738840 6.262114 3.643506 4.309668 4.289031 4.877466 4.259413 3.573658 4.239593 3.042809 0.000000 7.319198 2.482751 3.240957 3.302273 4.014940 1.093946 3.788866 4.991434 3.625490 5.866541 4.758910 5.769305 7.724347 3.071095 4.233027 3.136759 4.298661 3.618249 4.309842 4.873256 4.239593 1.773641 0.000000 7.905732 2.480375 4.013691 3.236572 3.300876 1.094127 4.559549 5.445978 4.691706 6.318703 5.681638 6.421797 7.910455 4.248798 4.854585 3.524484 4.246894 3.066657 3.167216 4.309926 3.573625 1.770249 1.772094 0.000000 4.905626 3.685350 2.717253 5.061131 3.331607 4.929061 2.159385 1.086170 3.404268 2.147498 3.875842 3.396062 5.176087 3.677537 2.453334 5.642968 4.919812 5.830755 4.394584 3.019256 3.025430 4.718528 5.487811 5.741121 0.000000 4.905748 3.685223 2.717514 5.061235 4.928847 3.331530 2.159360 3.404442 1.086308 3.875770 2.147537 3.396123 5.868803 2.453842 3.677754 4.919971 5.643193 5.830832 5.740957 5.487634 4.718369 3.025155 3.019419 4.394523 4.308967 0.000000 2.916044 5.630241 4.639842 7.270997 5.159089 6.313174 3.377215 2.140905 3.876403 1.087112 3.409624 2.168521 3.070185 5.424934 4.679657 7.792297 7.283967 7.979442 6.112307 5.078625 4.404095 5.705294 6.845608 7.145153 2.449725 4.962698 0.000000 2.911912 5.631290 4.642787 7.273190 6.312189 5.159485 3.379147 3.876872 2.143874 3.408237 1.087284 2.166257 4.129356 4.684211 5.427943 7.287108 7.794773 7.980968 7.143832 6.845037 5.703319 4.403065 5.080451 6.112033 4.963026 2.453938 4.320883 0.000000 2.428219 7.177204 6.567748 8.984103 6.498497 7.351332 5.194103 4.244068 5.227772 3.006802 4.284726 3.035398 1.092992 7.330351 6.856727 9.544732 9.179582 9.517684 7.224709 6.668226 5.489689 6.470810 7.953709 8.025661 4.691098 6.214611 2.498049 4.781018 0.000000 2.422948 6.795231 6.414278 8.667929 6.326061 6.517686 5.047337 4.518545 4.728580 3.449438 3.720393 2.934378 1.093403 7.070654 6.970837 9.149244 9.071069 9.114066 6.944270 6.780098 5.281626 5.508119 7.062971 7.125075 5.208922 5.530851 3.491674 3.950490 1.785017 0.000000 2.405803 8.365583 7.753692 10.224218 7.873397 8.207486 6.301084 5.600529 5.966855 4.296817 4.764476 3.758866 1.093206 8.376153 8.191622 10.688582 10.542126 10.739583 8.548006 8.189691 6.837469 7.217140 8.695973 8.866961 6.233286 6.812272 4.024774 4.869824 1.773931 1.776197 0.000000 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74100 1.22743 0.97679 1.00866 1.06874 0.85300 1.79347 1.79571 1.80853 0.21185 0.21117 0.20947 0.63535 0.66864 0.82812 0.41393 0.48030 0.84579 0.74952 1.22058 0.89594 1.08533 0.79641 0.26884 1.97543 1.97591 1.97582 0.01001 0.00991 0.00996 0.44303 0.44435 0.44299 0.13430 0.13877 0.13913 1.17412 0.81420 0.69550 0.87114 0.88649 0.92978 0.93345 0.11732 0.28889 0.27223 1.17412 0.81442 0.70452 0.81821 0.95282 0.91244 0.91504 0.27874 0.22392 0.22824 1.17411 0.81441 0.70463 0.81994 0.91719 0.95542 0.90893 0.23085 0.28534 0.22579 1.17411 0.81441 0.70461 0.81986 0.91615 0.91400 0.95162 0.23007 0.22870 0.28222 1.17437 0.81392 0.75734 0.35350 0.90025 0.87355 0.82826 -0.16070 -0.09701 0.01742 1.17433 0.81398 0.75199 0.52669 0.92204 0.87998 0.84220 0.07323 0.18322 0.24307 1.17433 0.81400 0.75243 0.52166 0.92373 0.88331 0.83717 0.08508 0.20957 0.19476 1.17437 0.81400 0.75487 0.49543 0.92675 0.87986 0.82181 0.01932 0.17427 0.14485 1.17438 0.81400 0.75515 0.51495 0.92034 0.87683 0.82785 0.00844 0.15375 0.21414 1.17433 0.81402 0.74077 0.62349 0.85505 0.90257 0.86280 -0.01650 0.09981 0.18254 1.17420 0.81437 0.72405 0.80776 0.95722 0.84326 0.93343 0.24982 0.14274 0.23336 0.51050 0.24230 0.51050 0.24291 0.50731 0.25687 0.50733 0.25706 0.50687 0.25386 0.50743 0.25147 0.50771 0.26283 0.50712 0.24198 0.50698 0.24145 0.50772 0.26242 0.50741 0.25190 0.52054 0.23754 0.52031 0.23666 0.51996 0.23281 0.51827 0.22458 0.51277 0.22979 0.51010 0.22166 0.50915 0.22963 -2.0077 1.3040 -0.4411 2.4343 -98.7884 -91.1509 -94.7030 7.4433 -3.6218 2.0731 -3.9076 3.7299 0.1777 7.4433 -3.6218 2.0731 -17.6183 -25.8143 25.1497 6.6343 28.2598 -11.9909 -2.1606 2.9560 3.6413 -0.5815 -5170.7487 -703.0130 -574.5700 132.4785 -33.6924 28.2893 13.2376 -4.6250 -1.5408 -908.6279 -920.4076 -201.2405 -30.3833 3.2075 -1.2063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.26819999999992 AuxInfo=1/0/N:13,4,5,6,8,9,10,11,3,7,12,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31SSiCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s7;s8;s9;s1s10s11;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.217661 0.000000 6.222958 1.947015 0.000000 9.043522 1.916500 3.121058 0.000000 7.167846 1.914408 3.149346 3.138085 0.000000 7.138097 1.913694 3.153385 3.138658 3.138836 0.000000 4.709138 2.909321 1.513910 4.492692 3.599243 3.587237 0.000000 4.155336 3.719078 2.557452 5.330544 3.694934 4.598979 1.421969 0.000000 4.157368 3.716227 2.557163 5.317951 4.618879 3.680779 1.422338 2.434874 0.000000 2.836208 4.929160 3.859948 6.654025 4.745449 5.471111 2.470669 1.412753 2.818366 0.000000 2.839749 4.928575 3.859364 6.644783 5.500181 4.725673 2.470542 2.818334 1.412195 2.442848 0.000000 1.848676 5.438641 4.374483 7.226729 5.555265 5.527459 2.860822 2.449757 2.449591 1.414313 1.414577 0.000000 1.894350 7.328765 6.816588 9.238492 7.054879 6.934647 5.381408 4.897862 4.806293 3.708694 3.589764 2.855554 0.000000 6.702586 2.506600 1.107553 3.236568 4.079010 3.337064 2.170829 3.423019 2.718360 4.607588 4.108408 4.886505 7.386395 0.000000 6.701922 2.505617 1.107546 3.248615 3.315742 4.082000 2.170690 2.717438 3.423935 4.109068 4.607433 4.886756 7.429166 1.779656 0.000000 9.344144 2.535009 3.326122 1.105819 4.102875 3.351760 4.744794 5.782439 5.377849 7.090755 6.764175 7.518273 9.633232 3.058149 3.555018 0.000000 9.356763 2.534266 3.325630 1.105822 3.346948 4.102715 4.750716 5.400767 5.776106 6.786331 7.090025 7.529844 9.681466 3.536382 3.070087 1.788809 0.000000 9.743681 2.531201 4.095706 1.105843 3.360377 3.358608 5.360531 6.138690 6.126559 7.409221 7.400615 7.969726 9.754757 4.261032 4.270188 1.786832 1.786789 0.000000 7.937317 2.528464 4.116256 3.398557 1.105891 3.319527 4.596527 4.730197 5.478937 5.678528 6.320729 6.408643 7.600660 4.945170 4.338980 4.406144 3.715458 3.250621 0.000000 7.608698 2.532469 3.392725 3.308493 1.105971 4.101564 3.966204 3.847915 5.187503 4.980338 6.080089 5.995004 7.662372 4.359961 3.183983 4.331371 3.140074 3.602854 1.786735 0.000000 6.229595 2.530088 3.326140 4.099055 1.105155 3.389084 3.280834 3.106227 4.209034 3.924345 4.849915 4.729051 6.032084 4.339850 3.592858 4.970565 4.340115 4.390075 1.788412 1.789509 0.000000 6.199284 2.529406 3.339588 4.100160 3.379156 1.105035 3.276961 4.183176 3.113706 4.812799 3.919388 4.701882 5.885471 3.633515 4.344721 4.349346 4.970706 4.385246 3.646971 4.402859 3.259556 0.000000 7.547189 2.533692 3.391811 3.320243 4.103366 1.105971 3.936479 5.153705 3.801811 6.031315 4.924518 5.937766 7.470622 3.201752 4.367506 3.156803 4.342055 3.614933 4.329975 4.972278 4.408269 1.789372 0.000000 7.923531 2.525809 4.118531 3.387595 3.325636 1.105861 4.592044 5.469566 4.725500 6.304874 5.672555 6.395806 7.505583 4.352601 4.944544 3.706537 4.395211 3.236083 3.127517 4.328589 3.672052 1.788344 1.786729 0.000000 5.007777 3.765238 2.764585 5.170985 3.406428 5.013763 2.180961 1.096996 3.432532 2.171899 3.915230 3.438773 5.708218 3.750467 2.516811 5.752825 5.038695 5.959823 4.469951 3.252353 2.939190 4.770481 5.649016 5.789458 0.000000 5.011360 3.759651 2.763210 5.147051 5.030584 3.401693 2.180846 3.432205 1.097019 3.915303 2.171817 3.438939 5.568376 2.517648 3.750920 5.002987 5.732743 5.936886 5.798025 5.671828 4.799182 2.972198 3.210479 4.470100 4.344260 0.000000 2.952983 5.720486 4.738363 7.406160 5.230375 6.377061 3.461906 2.182207 3.913593 1.095279 3.433596 2.173491 3.798905 5.558684 4.815272 7.932425 7.438882 8.125872 6.125001 5.324999 4.344188 5.723432 7.017822 7.135512 2.504406 5.010483 0.000000 2.959887 5.722077 4.737161 7.392936 6.413049 5.217573 3.461518 3.913646 2.181190 3.434047 1.095495 2.174492 3.595950 4.812836 5.557256 7.409772 7.926419 8.114404 7.159409 7.069695 5.773549 4.354380 5.269325 6.126913 5.010451 2.503527 4.335627 0.000000 2.495257 6.974127 6.631109 8.884995 6.435197 6.719875 5.265930 4.610840 4.956970 3.487740 3.939016 3.040889 1.100678 7.337751 7.169397 9.394821 9.278840 9.341742 6.926939 6.999624 5.363547 5.712819 7.396825 7.207401 5.270841 5.805072 3.416238 4.203352 0.000000 2.494586 6.985021 6.599939 8.878394 6.900481 6.330547 5.235520 5.036829 4.463110 4.047764 3.308068 3.020113 1.100777 7.072680 7.347546 9.202946 9.431978 9.351820 7.382556 7.633457 5.944574 5.243430 6.790342 6.871483 5.940299 5.056776 4.396409 3.117278 1.808095 0.000000 2.444784 8.426023 7.904669 10.337120 8.108062 7.985703 6.454855 5.929642 5.840988 4.672030 4.561446 3.819135 1.101742 8.456768 8.500789 10.729144 10.779865 10.840108 8.620060 8.701774 7.066832 6.920319 8.504641 8.521838 6.708372 6.568939 4.621418 4.425906 1.804893 1.803840 0.000000 1.3814633 0.2487753 0.2469201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 35836 LenC2= 6787 LenP2D= 21425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.10D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1116.25793097900 -1116.40051811994 -0.142587140931 -1116.67707015179 -0.276552031855 -1116.67181205337 0.005258098417 -1116.68390101317 -0.012088959793 -1116.68491991979 -0.001018906618 -1116.68493395012 -0.000014030338 -1116.68493645523 -0.000002505104 -1116.68520902696 -0.000272571731 -1116.68520918490 -0.000000157937 -1116.68520921852 -0.000000033623 -1116.68520943246 -0.000000213943 -1116.68520943614 -0.000000003675 -1116.68520943637 -0.000000000235 -1116.68520943636 0.000000000013 -1116.68520943638 -0.000000000023 -1116.68520944 16 1.113276361705e+03 -4.563375785618e+03 1.367291407885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.89880508e-01 5.13047856e-01 -1.73531303e-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 16 14 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 0.030107253 -0.026073476 0.004588461 -0.002858288 0.005081138 -0.006472499 0.008790412 -0.009990237 0.012528216 -0.002839597 -0.001554275 0.002326514 0.001130537 0.003825035 0.000189254 0.000896411 -0.001252458 -0.003640334 -0.042898522 -0.004001723 0.007801938 0.012274569 0.013172338 0.004913278 0.010289212 -0.010097343 -0.008979513 -0.000846098 0.010514097 0.008357330 0.002245341 -0.011625607 -0.008845802 -0.000726211 0.004645319 -0.001761572 -0.003440497 0.019080859 -0.007574614 -0.003743069 -0.006418520 -0.001534495 -0.003173166 0.003688924 0.006016445 -0.003518150 -0.007028884 0.000273461 -0.003012508 0.002017910 0.006998376 -0.005221860 0.003166379 -0.003891925 -0.004403249 0.004817280 -0.003858310 -0.000377230 0.004405277 0.006656821 0.006719767 0.002207903 -0.001760522 0.006590364 0.000418486 -0.003121463 -0.001010105 -0.007596041 -0.002176390 -0.004557003 0.002578549 -0.005530485 -0.004424308 0.002914740 0.003866410 -0.004636759 -0.004069341 -0.001502401 0.005779478 0.002986996 0.001877494 0.005523343 -0.001506998 -0.003360335 -0.001276286 0.005657932 0.002700054 -0.003318314 0.001608227 -0.004665394 0.005934532 -0.001572485 -0.000417996 0.042898522 0.008300312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1116.69897116142 -1116.69899229802 -0.000021136594 -1116.69899241006 -0.000000112043 -1116.69907718149 -0.000084771432 -1116.69907745810 -0.000000276609 -1116.69907746625 -0.000000008152 -1116.69907775435 -0.000000288100 -1116.69907776681 -0.000000012451 -1116.69907776754 -0.000000000736 -1116.69907776763 -0.000000000086 -1116.69907776760 0.000000000025 -1116.69907777 11 1.112241947943e+03 -4.524346989298e+03 1.348376657329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072162 -65.437363 -9.927920 -9.920555 -9.912398 -9.907964 -9.907686 -9.904359 -9.904202 -9.887201 -9.872603 -9.870252 -9.870163 -7.672941 -5.696552 -5.691780 -5.681288 -5.058303 -3.469038 -3.468506 -3.468385 -0.782252 -0.721872 -0.679969 -0.675068 -0.644395 -0.613964 -0.610474 -0.609432 -0.566263 -0.548369 -0.513829 -0.441607 -0.416884 -0.415726 -0.402985 -0.379730 -0.374132 -0.371615 -0.370860 -0.364207 -0.362783 -0.354035 -0.346756 -0.343141 -0.337429 -0.336443 -0.325774 -0.318110 -0.298498 -0.276404 -0.267510 -0.261997 -0.261788 -0.226872 -0.205607 -0.185688 -0.043051 -0.039433 0.023057 0.032273 0.062236 0.065359 0.072546 0.073926 0.090165 0.102058 0.112977 0.121922 0.123325 0.125648 0.142936 0.144590 0.145993 0.156950 0.161083 0.163192 0.173289 0.174979 0.182204 0.186309 0.188171 0.199353 0.201423 0.205089 0.225466 0.227886 0.240521 0.249624 0.250345 0.259504 0.266749 0.271667 0.275927 0.278967 0.281837 0.308820 0.317193 0.319749 0.330486 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07216 -65.43736 -9.92792 -9.92055 -9.91240 -9.90796 -9.90769 -9.90436 -9.90420 -9.88720 -9.87260 -9.87025 -9.87016 -7.67294 -5.69655 -5.69178 -5.68129 -5.05830 -3.46904 -3.46851 -3.46839 -0.78225 -0.72187 -0.67997 -0.67507 -0.64440 -0.61396 -0.61047 -0.60943 -0.56626 -0.54837 -0.51383 -0.44161 -0.41688 -0.41573 -0.40299 -0.37973 -0.37413 -0.37161 -0.37086 -0.36421 -0.36278 -0.35404 -0.34676 -0.34314 -0.33743 -0.33644 -0.32577 -0.31811 -0.29850 -0.27640 -0.26751 -0.26200 -0.26179 -0.22687 -0.20561 -0.18569 -0.04305 -0.03943 0.02306 0.03227 0.06224 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0.00882 0.01404 -0.00255 -0.00076 0.00994 -0.00526 0.02255 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74104 1.22735 0.97776 1.00826 1.07257 0.87153 1.79192 1.80506 1.79822 0.21240 0.21023 0.21123 0.61010 0.78051 0.69368 0.43817 0.77515 0.60291 0.74954 1.22057 0.89623 1.08537 0.79746 0.31702 1.97423 1.97485 1.97472 0.01064 0.01045 0.01053 0.43205 0.43513 0.43337 0.14031 0.14452 0.14508 1.17419 0.81426 0.69441 0.86550 0.87054 0.92056 0.92320 0.11661 0.28264 0.28026 1.17418 0.81445 0.70300 0.83026 0.93504 0.90603 0.90586 0.28267 0.23030 0.23046 1.17417 0.81445 0.70285 0.83209 0.91139 0.93498 0.90363 0.23463 0.28540 0.22821 1.17417 0.81445 0.70296 0.83198 0.91220 0.90490 0.93319 0.23533 0.22963 0.28365 1.17445 0.81398 0.75649 0.39843 0.89250 0.84556 0.82462 -0.15806 -0.05843 -0.00333 1.17439 0.81404 0.75185 0.54343 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192.26819999999992 AuxInfo=1/0/N:13,4,5,6,8,9,10,11,3,7,12,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31SSiCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s7;s8;s9;s1s10s11;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000143598 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.26819999999992 0 1 AuxInfo=1/0/N:13,4,5,6,8,9,10,11,3,7,12,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31SSiCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s7;s8;s9;s1s10s11;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10624.inp" -scrdir="/scratch/" chk=000143598-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 000143598 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 28 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 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 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 (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| 0.000196 0.000063 0.113291 0.030572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.0292680635 182 408 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 192.26819999999992 AuxInfo=1/0/N:13,4,5,6,8,9,10,11,3,7,12,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31SSiCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s7;s8;s9;s1s10s11;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.217662 0.000000 6.222959 1.947014 0.000000 9.043523 1.916500 3.121058 0.000000 7.167846 1.914408 3.149346 3.138084 0.000000 7.138098 1.913694 3.153385 3.138658 3.138836 0.000000 4.709138 2.909320 1.513910 4.492692 3.599243 3.587237 0.000000 4.155336 3.719078 2.557453 5.330544 3.694934 4.598979 1.421969 0.000000 4.157369 3.716226 2.557163 5.317951 4.618879 3.680779 1.422338 2.434875 0.000000 2.836208 4.929160 3.859949 6.654025 4.745449 5.471111 2.470669 1.412753 2.818367 0.000000 2.839750 4.928575 3.859364 6.644783 5.500181 4.725673 2.470543 2.818334 1.412196 2.442848 0.000000 1.848676 5.438641 4.374484 7.226729 5.555266 5.527459 2.860823 2.449757 2.449592 1.414313 1.414577 0.000000 1.894351 7.328765 6.816589 9.238492 7.054880 6.934648 5.381409 4.897862 4.806294 3.708694 3.589764 2.855555 0.000000 6.702587 2.506600 1.107552 3.236569 4.079010 3.337065 2.170829 3.423019 2.718360 4.607588 4.108408 4.886505 7.386395 0.000000 6.701923 2.505616 1.107546 3.248615 3.315741 4.082000 2.170690 2.717438 3.423935 4.109068 4.607433 4.886756 7.429167 1.779656 0.000000 9.344144 2.535009 3.326122 1.105819 4.102875 3.351760 4.744794 5.782440 5.377849 7.090755 6.764175 7.518273 9.633232 3.058149 3.555017 0.000000 9.356764 2.534266 3.325630 1.105822 3.346947 4.102716 4.750716 5.400767 5.776107 6.786332 7.090025 7.529845 9.681467 3.536382 3.070086 1.788810 0.000000 9.743681 2.531200 4.095706 1.105843 3.360376 3.358608 5.360531 6.138690 6.126558 7.409221 7.400614 7.969727 9.754757 4.261032 4.270188 1.786831 1.786789 0.000000 7.937317 2.528464 4.116256 3.398557 1.105891 3.319527 4.596527 4.730198 5.478937 5.678529 6.320729 6.408644 7.600661 4.945170 4.338979 4.406143 3.715458 3.250621 0.000000 7.608698 2.532470 3.392725 3.308493 1.105971 4.101564 3.966204 3.847915 5.187503 4.980339 6.080089 5.995005 7.662372 4.359961 3.183982 4.331371 3.140074 3.602854 1.786735 0.000000 6.229595 2.530089 3.326140 4.099055 1.105155 3.389085 3.280834 3.106227 4.209033 3.924345 4.849915 4.729051 6.032084 4.339850 3.592857 4.970565 4.340115 4.390075 1.788412 1.789509 0.000000 6.199285 2.529406 3.339587 4.100160 3.379155 1.105034 3.276962 4.183176 3.113706 4.812799 3.919388 4.701883 5.885472 3.633515 4.344720 4.349345 4.970706 4.385245 3.646971 4.402858 3.259556 0.000000 7.547189 2.533691 3.391810 3.320243 4.103365 1.105970 3.936479 5.153705 3.801811 6.031314 4.924518 5.937767 7.470622 3.201752 4.367506 3.156803 4.342055 3.614932 4.329974 4.972277 4.408268 1.789372 0.000000 7.923531 2.525809 4.118531 3.387595 3.325635 1.105861 4.592044 5.469566 4.725500 6.304874 5.672555 6.395807 7.505584 4.352601 4.944544 3.706537 4.395211 3.236083 3.127516 4.328589 3.672052 1.788344 1.786729 0.000000 5.007778 3.765238 2.764585 5.170985 3.406428 5.013763 2.180961 1.096996 3.432533 2.171899 3.915230 3.438774 5.708219 3.750467 2.516811 5.752825 5.038695 5.959823 4.469951 3.252353 2.939189 4.770481 5.649016 5.789457 0.000000 5.011360 3.759651 2.763210 5.147051 5.030584 3.401693 2.180847 3.432205 1.097019 3.915303 2.171817 3.438940 5.568377 2.517649 3.750921 5.002987 5.732744 5.936886 5.798026 5.671828 4.799182 2.972198 3.210479 4.470100 4.344260 0.000000 2.952983 5.720486 4.738363 7.406159 5.230375 6.377061 3.461906 2.182206 3.913593 1.095279 3.433596 2.173491 3.798905 5.558684 4.815272 7.932424 7.438882 8.125871 6.125001 5.324998 4.344187 5.723432 7.017821 7.135512 2.504406 5.010482 0.000000 2.959887 5.722077 4.737161 7.392936 6.413049 5.217573 3.461518 3.913646 2.181190 3.434046 1.095495 2.174492 3.595950 4.812836 5.557256 7.409772 7.926419 8.114404 7.159410 7.069695 5.773549 4.354380 5.269326 6.126913 5.010451 2.503527 4.335627 0.000000 2.495257 6.974126 6.631108 8.884995 6.435197 6.719875 5.265930 4.610840 4.956970 3.487740 3.939016 3.040888 1.100679 7.337751 7.169397 9.394821 9.278840 9.341741 6.926939 6.999624 5.363546 5.712819 7.396825 7.207401 5.270841 5.805072 3.416237 4.203352 0.000000 2.494586 6.985020 6.599939 8.878394 6.900480 6.330547 5.235520 5.036828 4.463110 4.047763 3.308067 3.020112 1.100777 7.072680 7.347545 9.202945 9.431978 9.351819 7.382556 7.633457 5.944574 5.243430 6.790342 6.871483 5.940298 5.056775 4.396409 3.117278 1.808095 0.000000 2.444783 8.426023 7.904669 10.337120 8.108062 7.985703 6.454855 5.929641 5.840988 4.672030 4.561445 3.819134 1.101742 8.456768 8.500789 10.729144 10.779865 10.840107 8.620060 8.701774 7.066831 6.920319 8.504641 8.521838 6.708372 6.568938 4.621418 4.425905 1.804893 1.803840 0.000000 C11H18SSi 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 0 192.26819999999992 AuxInfo=1/0/N:13,4,5,6,8,9,10,11,3,7,12,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31SSiCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s7;s8;s9;s1s10s11;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3814633 0.2487753 0.2469201 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= 7503 NPrTT= 35836 LenC2= 6787 LenP2D= 21425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.10D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1116.30252357535 -1116.42887630544 -0.126352730098 -1116.69276031955 -0.263884014109 -1116.69101192556 0.001748393993 -1116.69770319036 -0.006691264799 -1116.69871590617 -0.001012715815 -1116.69874637157 -0.000030465395 -1116.69874973130 -0.000003359729 -1116.69899677184 -0.000247040546 -1116.69899698715 -0.000000215312 -1116.69899695486 0.000000032299 -1116.69899709191 -0.000000137052 -1116.69899709690 -0.000000004994 -1116.69899709742 -0.000000000517 -1116.69899709746 -0.000000000042 -1116.69899709745 0.000000000009 -1116.69899710 16 1.112242377475e+03 -4.524347472383e+03 1.348376829747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 3.25D+02 1.16D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 5.94D+01 1.75D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 3.40D-01 5.68D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 1.05D-04 1.23D-03. 48 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 2.26D-08 2.97D-05. 4 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 3.87D-12 2.09D-07. 1 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 9.36D-16 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.953 14.965 129.696 8.687 -8.499 135.355 343.259 30.469 224.950 18.160 -32.438 252.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1438.800S 2017-07-19T09:47:36.000+02:00 -88.07215 -65.43738 -9.92791 -9.92054 -9.91239 -9.90795 -9.90767 -9.90434 -9.90419 -9.88720 -9.87260 -9.87025 -9.87015 -7.67293 -5.69654 -5.69177 -5.68128 -5.05832 -3.46905 -3.46852 -3.46840 -0.78224 -0.72187 -0.67997 -0.67507 -0.64439 -0.61396 -0.61048 -0.60943 -0.56626 -0.54837 -0.51382 -0.44160 -0.41688 -0.41572 -0.40298 -0.37973 -0.37414 -0.37161 -0.37085 -0.36421 -0.36278 -0.35404 -0.34676 -0.34314 -0.33743 -0.33645 -0.32577 -0.31811 -0.29850 -0.27640 -0.26751 -0.26199 -0.26179 -0.22687 -0.20561 -0.18568 -0.04304 -0.03943 0.02306 0.03229 0.06226 0.06540 0.07258 0.07394 0.09017 0.10207 0.11298 0.12194 0.12333 0.12565 0.14293 0.14460 0.14599 0.15695 0.16108 0.16320 0.17329 0.17498 0.18220 0.18631 0.18817 0.19935 0.20143 0.20509 0.22547 0.22789 0.24052 0.24963 0.25035 0.25951 0.26676 0.27167 0.27594 0.27897 0.28186 0.30884 0.31721 0.31976 0.33051 0.33782 0.34243 0.35713 0.36697 0.38653 0.38837 0.39781 0.40442 0.40861 0.41725 0.42200 0.43882 0.44250 0.47042 0.47917 0.50160 0.50916 0.51511 0.52701 0.53639 0.54266 0.57918 0.59412 0.60809 0.62330 0.64636 0.65742 0.69575 0.69875 0.76138 0.77437 0.78475 0.85249 0.86827 0.89888 0.89985 0.91073 0.93701 0.95861 0.96581 0.98878 1.01835 1.02913 1.03871 1.05941 1.06104 1.07576 1.08168 1.08770 1.09891 1.10841 1.12574 1.14055 1.15852 1.16819 1.19347 1.20068 1.24442 1.36937 1.37312 1.48025 5.00991 5.01095 5.05695 5.15334 5.17983 5.20949 5.60496 7.44624 22.32871 22.52302 22.55350 22.57251 22.59413 22.60469 22.60793 22.63588 22.67946 22.69859 22.78481 142.96132 191.69214 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 S Si 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 0.171945 1.248859 -0.942245 -1.012528 -1.022009 -1.022759 0.513777 -0.384014 -0.383234 -0.236060 -0.226815 -0.227242 -0.842253 0.240735 0.240827 0.233494 0.233504 0.236685 0.237308 0.228961 0.252920 0.252509 0.228835 0.237550 0.230855 0.230065 0.251700 0.249940 0.263398 0.262547 0.252747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S Si C C C C C C C C C C C 0.171945 1.248859 -0.460683 -0.308845 -0.302821 -0.303866 0.513777 -0.153159 -0.153169 0.015640 0.023124 -0.227242 -0.063561 0.00000 -9.70130423e-01 5.10677238e-01 2.37157547e-01 2.20953488e+02 1.49648334e+01 1.29695903e+02 8.68664006e+00 -8.49937980e+00 1.35354650e+02 -14.2592 -7.0874 -0.0019 -0.0012 0.0015 3.7303 15.3508 22.5397 40.1334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9768 21.3543 40.1281 45.0080 97.5462 117.5593 130.7242 137.3145 155.0224 159.4144 161.6791 171.1609 208.8570 212.6700 240.4437 247.7192 348.5401 356.4034 379.4607 408.3895 509.9261 576.3657 615.4594 630.4633 642.9444 671.1029 690.5481 693.8753 729.2574 732.1358 738.1673 792.0226 810.8691 842.6708 853.8611 856.7449 906.0852 907.1486 919.4422 959.2989 962.2018 974.4624 986.1634 1002.2834 1077.2609 1079.9508 1131.8411 1168.0442 1184.4432 1214.7913 1290.4320 1291.9363 1293.2248 1306.1528 1337.3509 1363.2700 1394.9085 1442.3527 1443.4457 1443.7987 1448.1203 1448.4779 1455.0766 1457.3466 1460.2670 1464.3745 1475.9842 1567.8942 1599.2147 2978.3348 2979.3363 2980.4505 2983.4984 3006.0460 3045.7696 3079.7986 3080.6377 3082.5795 3083.2933 3086.2018 3087.5797 3118.6641 3121.2107 3128.9943 3131.0287 3148.0297 3153.6681 2.9223 3.5121 4.1642 3.4873 3.6408 1.0293 1.0472 1.0668 1.3130 2.3357 2.0979 3.4934 2.8030 2.6075 3.2253 3.2458 4.7813 2.3751 7.4372 2.8773 3.3566 3.3115 4.9030 6.4994 6.7438 4.0671 3.5576 3.2058 1.3004 3.0800 1.1731 2.0370 2.0792 1.3159 1.6420 1.3703 1.5642 1.5819 1.5731 1.3223 1.1843 1.3731 1.2865 4.0547 2.8155 1.3860 1.1201 1.2790 1.1114 3.3996 1.2852 1.2064 1.2170 1.1899 1.1314 4.6718 3.1698 1.0549 1.0577 1.0782 1.0566 1.0752 1.0509 1.0537 1.0567 1.0488 2.4365 6.9513 6.2923 1.0344 1.0343 1.0349 1.0574 1.0278 1.1012 1.0985 1.0982 1.0980 1.0978 1.0985 1.0980 1.0884 1.0884 1.1059 1.1037 1.0954 1.0965 0.0003 0.0009 0.0040 0.0042 0.0204 0.0084 0.0105 0.0119 0.0186 0.0350 0.0323 0.0603 0.0720 0.0695 0.1099 0.1174 0.3422 0.1778 0.6310 0.2827 0.5142 0.6481 1.0942 1.5221 1.6425 1.0792 0.9995 0.9094 0.4075 0.9727 0.3766 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