Gaussian 09 GINC-KIMIK2152 CBGUSER 000123564 EM64L-G09RevD.01 27-Aug-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 249.21880959999993 0 1 AuxInfo=1/0/N:10,11,12,13,14,9,15,3,4,5,7,8,6,1,2/E:(1,2,3)(4,5)(8,9,10)(11,12)/CRV:11.1,12.1/rA:30SSiFFFOO1O1CCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s1;s2;s9;s9;s9;s2;s2;s1s3s4s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18755.inp" -scrdir="/scratch/" chk=000123564.chk nprocshared=12 mem=21GB #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 000123564 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 32 28 19 19 19 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 8 15 6 9 13 14 15 15 15 10 11 12 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.6355 1.4498 1.4498 1.7632 1.6773 1.8925 1.8809 1.8811 1.3549 1.3549 1.355 1.5448 1.5451 1.5448 1.0956 1.0971 1.0955 1.0968 1.0963 1.0967 1.0968 1.0967 1.0963 1.0936 1.0939 1.0933 1.0938 1.0936 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 6 6 6 9 9 13 1 2 2 2 10 10 11 9 9 9 16 16 17 9 9 9 19 19 20 9 9 9 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 15 8 15 15 9 13 14 13 14 14 2 10 11 12 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 4 5 4 5 5 110.5256 110.6145 96.0373 122.2418 107.0129 107.0116 108.7948 112.5464 112.3017 107.1673 107.1601 108.6057 116.7313 110.1804 110.189 110.1595 108.7607 108.7564 108.7539 112.4152 110.3524 112.3738 106.7302 107.9765 106.6694 111.8635 112.0493 110.7294 107.7048 107.1889 107.048 111.8641 110.7248 112.0795 107.1842 107.7227 107.0058 110.8959 110.5558 111.3061 108.1305 108.4327 107.388 110.5879 110.8884 111.2958 108.1349 107.3301 108.4709 111.3408 111.7392 111.7306 107.2221 107.2316 107.3174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 15 6 6 6 7 7 7 8 8 8 9 13 14 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 2 2 2 3 4 5 3 4 5 3 4 5 1 1 1 10 11 12 10 11 12 10 11 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 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 69.2782 -69.2655 179.9957 66.3587 -173.7735 -53.5154 -179.9957 -60.1279 60.1303 -47.3821 72.4857 -167.2562 -178.6105 -59.9981 62.9358 -178.061 -58.0458 61.9478 59.9976 -179.9871 -59.9936 -56.4182 63.5971 -176.4093 -52.5509 67.3766 -173.3598 67.011 -173.0614 -53.7979 -177.5323 -57.6047 61.6588 -65.7049 54.2444 175.0898 174.8818 -65.1689 55.6765 59.4204 179.3697 -59.7849 -60.3959 -179.4173 61.665 178.7295 59.708 -59.2096 60.4398 -58.5817 -177.4993 59.591 -61.4773 179.0845 -179.5396 59.3921 -60.0461 -61.2483 177.6834 58.2451 -59.0439 -178.5288 62.0694 -179.8925 60.6227 -58.7791 61.8136 -57.6712 -177.073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7502 LenP2D= 23431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.54D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00099 0.00153 0.00179 0.00214 0.00267 0.00341 0.00582 0.01119 0.02217 0.03811 0.04255 0.04610 0.04633 0.05102 0.05183 0.05293 0.05327 0.05501 0.05571 0.05618 0.05640 0.05756 0.05966 0.07073 0.08390 0.08932 0.09283 0.09674 0.09753 0.10520 0.12246 0.14012 0.14087 0.14627 0.15118 0.15389 0.15655 0.15854 0.15916 0.15996 0.16001 0.16033 0.16053 0.16064 0.16168 0.16194 0.16360 0.16517 0.17000 0.18191 0.19052 0.20496 0.20714 0.21007 0.22414 0.23435 0.25007 0.26847 0.27882 0.28583 0.28724 0.29510 0.33159 0.34012 0.34031 0.34055 0.34072 0.34104 0.34107 0.34114 0.34225 0.34301 0.34350 0.34451 0.34753 0.34884 0.34946 0.35818 0.48837 0.52075 0.54145 0.59140 0.93907 RFO step: Lambda=-8.32887722D-09. 1 2 0.00130889 0.00000093 0.00000062 0.00000002 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 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 3.34923 3.03377 3.05794 3.91803 3.44146 3.66606 3.58719 3.58807 2.62998 2.62614 2.61869 2.94226 2.93382 2.93328 2.09161 2.09424 2.09151 2.08726 2.09111 2.09427 2.08698 2.09451 2.09121 2.08645 2.08798 2.08929 2.08713 2.08658 2.08935 1.93327 1.94247 1.64346 2.11893 1.88064 1.88232 1.72538 1.87621 1.87279 2.00051 1.99812 1.96567 2.19739 1.87923 1.92017 1.91764 1.91466 1.91697 1.91489 1.95963 1.90519 1.95837 1.87212 1.89202 1.87257 1.94409 1.95528 1.91126 1.88893 1.88596 1.87578 1.94401 1.91199 1.95552 1.88637 1.88823 1.87516 1.94156 1.92383 1.93986 1.88783 1.88702 1.88177 1.92201 1.94110 1.93901 1.88745 1.88433 1.88813 1.89244 1.90595 1.91178 1.91343 1.92135 1.91862 2.18263 -0.23016 -2.16732 1.03070 3.11480 -1.06638 3.00932 -1.18977 0.91223 -0.95816 1.12594 -3.05524 -3.03013 -0.94583 1.17262 -3.11757 -1.03165 1.07836 1.17657 -3.02070 -0.91069 -1.13338 0.95254 3.06255 -0.94684 1.14722 -3.05061 0.95188 3.04593 -1.15190 -3.00608 -0.91202 1.17333 -1.12375 0.96832 3.07261 -3.01929 -0.92722 1.17707 0.93750 3.02957 -1.14932 -1.06748 -3.14107 1.06874 3.12629 1.05269 -1.02068 1.02021 -1.05338 -3.12675 1.06317 -1.05548 -3.13493 3.12737 1.00872 -1.07072 -1.04848 3.11605 1.03661 -1.05378 -3.13980 1.06408 -3.11786 1.07931 -1.00000 1.05940 -1.02663 -3.10593 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 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-0.00022 -0.00025 -0.00026 -0.00023 -0.00027 -0.00012 -0.00012 -0.00013 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00010 -0.00005 -0.00007 -0.00015 -0.00010 -0.00006 -0.00013 -0.00008 -0.00004 -0.00005 -0.00006 -0.00006 -0.00008 -0.00008 -0.00003 -0.00005 -0.00006 -0.00009 -0.00010 -0.00010 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00003 0.00001 0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00002 0.00008 -0.00003 0.00006 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 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-0.00005 -0.00006 3.34919 3.03384 3.05798 3.91791 3.44149 3.66603 3.58718 3.58807 2.62998 2.62612 2.61868 2.94225 2.93383 2.93329 2.09161 2.09424 2.09151 2.08726 2.09111 2.09427 2.08698 2.09450 2.09121 2.08644 2.08797 2.08931 2.08714 2.08659 2.08934 1.93332 1.94248 1.64337 2.11892 1.88067 1.88230 1.72543 1.87623 1.87273 2.00045 1.99818 1.96565 2.19731 1.87924 1.92016 1.91764 1.91467 1.91697 1.91487 1.95960 1.90521 1.95838 1.87214 1.89201 1.87257 1.94410 1.95528 1.91126 1.88892 1.88596 1.87578 1.94399 1.91197 1.95554 1.88638 1.88823 1.87517 1.94159 1.92386 1.93981 1.88780 1.88705 1.88176 1.92197 1.94111 1.93905 1.88739 1.88434 1.88816 1.89233 1.90597 1.91183 1.91348 1.92134 1.91862 2.18071 -0.23213 -2.16922 1.03208 3.11618 -1.06496 3.01073 -1.18836 0.91368 -0.95675 1.12735 -3.05379 -3.02925 -0.94499 1.17343 -3.11798 -1.03204 1.07792 1.17613 -3.02112 -0.91115 -1.13381 0.95213 3.06210 -0.94715 1.14690 -3.05095 0.95160 3.04566 -1.15219 -3.00632 -0.91227 1.17306 -1.12365 0.96832 3.07269 -3.01925 -0.92727 1.17710 0.93758 3.02955 -1.14926 -1.06748 -3.14109 1.06872 3.12627 1.05266 -1.02071 1.02022 -1.05339 -3.12677 1.06310 -1.05555 -3.13500 3.12732 1.00867 -1.07077 -1.04854 3.11600 1.03655 -1.05382 -3.13983 1.06404 -3.11791 1.07926 -1.00005 1.05934 -1.02668 -3.10599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.006236 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.129319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 8 15 6 9 13 14 15 15 15 10 11 12 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.7723 1.6054 1.6182 2.0733 1.8211 1.94 1.8983 1.8987 1.3917 1.3897 1.3858 1.557 1.5525 1.5522 1.1068 1.1082 1.1068 1.1045 1.1066 1.1082 1.1044 1.1084 1.1066 1.1041 1.1049 1.1056 1.1045 1.1042 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 6 6 6 9 9 13 1 2 2 2 10 10 11 9 9 9 16 16 17 9 9 9 19 19 20 9 9 9 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 15 8 15 15 9 13 14 13 14 14 2 10 11 12 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 4 5 4 5 5 110.7683 111.2954 94.1634 121.4057 107.7525 107.8491 98.857 107.499 107.303 114.621 114.4836 112.6244 125.9013 107.6718 110.0176 109.8727 109.7018 109.8341 109.7154 112.2783 109.1593 112.2064 107.2648 108.4048 107.2902 111.3882 112.0292 109.5071 108.2278 108.0576 107.4745 111.3833 109.5488 112.0433 108.0812 108.1875 107.4388 111.2434 110.2271 111.1455 108.1648 108.1185 107.8174 110.1231 111.2167 111.0968 108.1428 107.9639 108.1819 108.4287 109.2029 109.5371 109.6315 110.085 109.9288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 15 6 6 6 7 7 7 8 8 8 9 13 14 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 2 2 2 3 4 5 3 4 5 3 4 5 1 1 1 10 11 12 10 11 12 10 11 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 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 23 125.0552 -13.1873 -124.1781 59.055 178.4647 -61.0993 172.4213 -68.169 52.267 -54.8983 64.5114 -175.0525 -173.6137 -54.1922 67.1864 -178.6233 -59.109 61.7854 67.4125 -173.0731 -52.1787 -64.9378 54.5765 175.4709 -54.2497 65.7306 -174.7873 54.5385 174.5189 -65.999 -172.2355 -52.2551 67.227 -64.3863 55.4806 176.0475 -172.9925 -53.1256 67.4413 53.7147 173.5817 -65.8514 -61.162 -179.9702 61.2346 179.1229 60.3148 -58.4804 58.4538 -60.3544 -179.1496 60.9152 -60.4747 -179.618 179.1853 57.7954 -61.3479 -60.0737 178.5364 59.3932 -60.3773 -179.8975 60.9673 -178.6401 61.8397 -57.2955 60.699 -58.8213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.21880959999993 AuxInfo=1/0/N:10,11,12,13,14,9,15,3,4,5,7,8,6,1,2/E:(1,2,3)(4,5)(8,9,10)(11,12)/CRV:11.1,12.1/rA:30SSiFFFOO1O1CCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s1;s2;s9;s9;s9;s2;s2;s1s3s4s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.820651 0.000000 2.585236 4.500037 0.000000 2.591200 5.301942 2.181480 0.000000 2.591080 4.385712 2.181623 2.182820 0.000000 1.635505 1.677301 2.913470 3.773362 2.780876 0.000000 1.449781 3.323910 3.768115 2.999951 2.999822 2.537617 0.000000 1.449782 3.325422 2.886167 3.112465 3.760420 2.538974 2.538975 0.000000 4.439887 1.892503 5.469102 6.656107 5.271566 2.905220 4.985031 5.008901 0.000000 5.628377 2.825793 6.901545 8.013601 6.742441 4.245220 6.030929 6.030697 1.544804 0.000000 4.870777 2.826131 5.195314 6.810573 5.463648 3.314332 5.762819 5.224666 1.545052 2.511747 0.000000 4.883575 2.825450 5.783985 6.794862 5.046233 3.354327 5.177956 5.799786 1.544820 2.511492 2.511654 0.000000 3.526573 1.880909 5.762226 5.935588 5.094196 2.961502 3.202336 4.231111 3.036564 3.407352 4.407981 3.406880 0.000000 3.553335 1.881093 5.109616 6.022839 5.662623 2.957450 4.278710 3.232018 3.036572 3.366427 3.449651 4.406367 3.055168 0.000000 1.763172 4.147839 1.354947 1.354939 1.354951 2.527893 2.589685 2.589665 5.361024 6.763891 5.472540 5.518159 5.014613 5.021622 0.000000 5.798803 3.040413 7.391303 8.239679 6.996327 4.562465 5.939993 6.291966 2.208491 1.095580 3.489660 2.784217 2.958340 3.707402 7.060845 0.000000 6.554725 3.810467 7.598892 8.836811 7.408560 5.074811 6.986714 6.999727 2.183759 1.097060 2.748167 2.738688 4.395925 4.371477 7.544629 1.759494 0.000000 5.800944 3.051229 7.080494 8.256166 7.217702 4.548346 6.319451 5.937620 2.207940 1.095527 2.773905 3.488751 3.790442 2.921994 7.041853 1.772379 1.758757 0.000000 4.431031 3.025790 4.313680 6.057039 4.656391 2.911035 5.440896 4.861200 2.202822 3.486811 1.096839 2.783319 4.715354 3.823317 4.714438 4.365966 3.763111 3.795997 0.000000 5.040849 3.045432 5.372030 7.053495 5.999380 3.661799 6.050854 5.085292 2.204749 2.770918 1.096333 3.487316 4.728738 3.013321 5.768845 3.796519 3.102443 2.581957 1.770986 0.000000 5.911290 3.813089 6.075279 7.751383 6.255270 4.319829 6.754992 6.312639 2.188482 2.756562 1.096699 2.741713 5.218982 4.439148 6.400891 3.768901 2.537033 3.111068 1.765439 1.763430 0.000000 4.439445 3.020039 5.029114 6.033657 4.134536 2.953155 4.784018 5.491224 2.202628 3.486622 2.787906 1.096846 3.749439 4.731153 4.764788 3.801724 3.758286 4.365124 2.610477 3.812054 3.116100 0.000000 5.918891 3.812391 6.579618 7.732660 5.888261 4.347112 6.261762 6.793789 2.188189 2.760945 2.736910 1.096658 4.408804 5.218168 6.434763 3.133561 2.531924 3.766383 3.101801 3.748593 2.508773 1.765358 0.000000 5.071924 3.050400 6.340229 7.037424 5.336489 3.733206 5.059620 6.081013 2.204857 2.766121 3.487303 1.096253 2.967612 4.708900 5.853760 2.588443 3.080583 3.797265 3.810861 4.363462 3.749527 1.771130 1.762853 0.000000 3.772370 2.490210 5.871062 5.907485 4.805388 3.163985 3.226917 4.769936 3.298000 3.825355 4.714278 3.147359 1.093614 4.013116 5.003836 3.318873 4.663543 4.448039 4.910159 5.248283 5.424725 3.356952 4.138542 2.486438 0.000000 3.301820 2.485830 5.785765 5.639447 5.186433 3.268847 2.731113 3.863367 3.996042 4.371068 5.246796 4.441100 1.093912 3.237283 4.922655 3.922999 5.403668 4.586155 5.466450 5.443602 6.141734 4.658977 5.471800 4.016020 1.771209 0.000000 4.549686 2.495499 6.743381 7.009461 6.150102 3.886612 4.257909 5.097659 3.190390 3.034503 4.638593 3.651546 1.093301 3.282757 6.070749 2.324508 3.988783 3.357169 5.167476 4.887099 5.325327 4.260834 4.496425 3.112197 1.774093 1.762602 0.000000 3.313544 2.486355 5.113515 5.709634 5.725619 3.251469 3.926597 2.715956 3.997763 4.350429 4.469124 5.245193 3.252992 1.093804 4.908543 4.528925 5.393472 3.915067 4.709551 4.043512 5.492660 5.472799 6.141418 5.431628 4.250825 3.055427 3.577287 0.000000 3.835877 2.490281 4.832662 6.073363 5.749958 3.170629 4.845118 3.323135 3.281380 3.742291 3.174849 4.718270 4.013421 1.093619 5.038207 4.336486 4.599713 3.207534 3.446610 2.493353 4.149469 4.950037 5.421596 5.236161 4.880472 4.245659 4.289074 1.771175 0.000000 4.563423 2.495558 6.184197 7.079882 6.640481 3.884761 5.122955 4.273705 3.205648 3.002532 3.738010 4.631182 3.266838 1.093342 6.074808 3.249537 3.979731 2.319630 4.367846 3.231348 4.568472 5.177139 5.326485 4.842010 4.282840 3.531627 3.119112 1.761894 1.774557 0.000000 0.8723111 0.3015185 0.2814798 -18.82977 -18.80720 -18.80697 -10.19510 -9.91052 -9.89331 -9.88767 -9.88762 -9.88006 -9.87957 -7.99462 -6.01351 -6.01202 -6.01041 -5.10768 -3.52126 -3.51582 -3.51577 -1.27837 -1.18275 -1.18045 -1.15779 -1.02376 -1.00505 -0.77907 -0.74094 -0.66042 -0.64280 -0.63372 -0.62746 -0.62075 -0.60347 -0.57948 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 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 0.74095 1.22752 0.97482 1.00641 1.18777 0.28637 1.79826 1.79924 1.80151 0.20885 0.20795 0.20653 0.72478 0.74238 0.77605 0.51439 0.42233 0.20685 0.74956 1.22051 0.89701 1.08327 0.82278 0.20997 1.97023 1.97660 1.97815 0.01350 0.00947 0.00826 0.35616 0.45735 0.48616 0.04823 0.13583 0.13539 1.13102 0.86120 1.03529 0.89260 1.41633 1.32106 1.18674 0.48427 0.42421 0.34031 1.13102 0.86121 1.03539 0.89482 1.11656 1.39442 1.41309 0.29591 0.46972 0.48344 1.13102 0.86121 1.03522 0.89312 1.41115 1.26268 1.25011 0.47931 0.38818 0.38117 1.13230 0.85943 0.91787 1.02368 1.02066 1.14765 1.30040 0.34378 0.47996 0.53219 1.13261 0.85894 0.96613 1.02335 1.20429 1.18630 0.99712 0.43761 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3.8375 0.0202 -0.0109 42.7545 40.6929 0.2710 8.7873 17.9552 0.1198 9.3347 19.7880 -0.0306 -0.2277 -3502.4798 -988.9930 -707.1814 28.7642 3.1705 39.7574 0.5726 -0.2186 -0.5122 -744.5975 -719.6562 -305.2973 -0.3380 0.6284 26.2172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.21880959999993 AuxInfo=1/0/N:10,11,12,13,14,9,15,3,4,5,7,8,6,1,2/E:(1,2,3)(4,5)(8,9,10)(11,12)/CRV:11.1,12.1/rA:30SSiFFFOO1O1CCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s1;s2;s9;s9;s9;s2;s2;s1s3s4s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.200486 0.000000 2.839007 4.118890 0.000000 2.850498 5.548312 2.273262 0.000000 2.853183 4.786859 2.276362 2.272522 0.000000 1.772337 1.821144 3.073701 4.068869 3.115010 0.000000 1.605401 4.312516 4.135218 3.418709 3.279856 2.781424 0.000000 1.618191 3.445150 3.291311 3.393265 4.157380 2.800516 2.811281 0.000000 4.602742 1.939997 5.148497 6.736613 5.364004 2.857990 5.427999 5.248488 0.000000 5.910605 2.832245 6.342313 8.082087 6.841419 4.246006 6.810941 6.271957 1.556977 0.000000 4.911154 2.869816 4.665133 6.453097 4.823966 3.200492 5.818241 5.732322 1.552509 2.542492 0.000000 4.856497 2.867101 5.959911 7.163207 5.610390 3.230624 5.221830 5.759685 1.552224 2.544325 2.538817 0.000000 3.751078 1.898261 5.519870 6.473047 6.063366 2.999822 4.482132 3.593124 3.230395 3.670756 4.554786 3.554891 0.000000 3.880827 1.898726 3.700516 5.516558 5.208683 2.996436 5.361938 3.564295 3.228296 3.640324 3.578897 4.553926 3.159368 0.000000 2.073331 4.338684 1.391726 1.389691 1.385753 2.823730 2.984257 2.995657 5.383303 6.752494 5.067453 5.849692 5.480400 4.457951 0.000000 6.128614 3.036649 6.947046 8.536505 7.447368 4.592516 6.933570 6.346011 2.226184 1.106833 3.525464 2.807569 3.247033 3.989385 7.259533 0.000000 6.770812 3.831558 7.095276 8.855592 7.410773 5.041094 7.570627 7.272559 2.187449 1.108227 2.773129 2.775847 4.673978 4.649118 7.491128 1.783631 0.000000 6.156274 3.036259 6.204494 8.122871 7.043912 4.574756 7.258549 6.325570 2.225243 1.106778 2.804227 3.526157 4.032985 3.208582 6.827758 1.795435 1.783878 0.000000 4.311139 3.069032 4.006281 5.619684 3.816553 2.729277 5.113601 5.358487 2.209294 3.517474 1.104528 2.799762 4.786777 3.859998 4.240626 4.396682 3.794009 3.825598 0.000000 5.186142 3.075293 4.433076 6.467864 5.057503 3.604765 6.319094 5.784755 2.218898 2.794730 1.106566 3.519988 4.872538 3.140808 5.127983 3.829578 3.121919 2.600763 1.791393 0.000000 5.912101 3.861710 5.641661 7.390815 5.590945 4.193008 6.682279 6.810055 2.188045 2.785962 1.108239 2.766958 5.398604 4.607563 6.008690 3.803404 2.555689 3.149314 1.790821 1.785826 0.000000 4.240646 3.060440 5.491819 6.439813 4.795066 2.760142 4.396307 5.380904 2.208872 3.518550 2.804640 1.104383 3.809691 4.796180 5.169850 3.826302 3.798446 4.396121 2.612461 3.834424 3.139287 0.000000 5.863092 3.860111 6.743532 8.010629 6.272637 4.212294 6.167032 6.831139 2.188428 2.793089 2.762846 1.108365 4.592259 5.398207 6.673844 3.159281 2.564613 3.809000 3.124843 3.781885 2.527318 1.791073 0.000000 5.105704 3.076619 6.601233 7.662720 6.315785 3.659302 5.351004 5.840758 2.218863 2.793378 3.520067 1.106619 3.120189 4.862341 6.418368 2.601076 3.119164 3.828452 3.833154 4.398142 3.782253 1.790863 1.785562 0.000000 3.900802 2.518181 6.018735 6.738150 6.162309 3.175902 4.236413 4.050016 3.422588 3.999482 4.806632 3.238759 1.104101 4.108275 5.752413 3.510392 4.854300 4.607500 4.944609 5.342059 5.538200 3.379967 4.256806 2.593507 0.000000 3.470688 2.504905 5.384696 6.100275 6.084796 3.257018 4.234849 2.907348 4.167052 4.669704 5.344812 4.543543 1.104910 3.314545 5.297531 4.280840 5.711068 4.889833 5.453780 5.557318 6.277026 4.638517 5.614957 4.149669 1.788994 0.000000 4.816008 2.517924 6.357432 7.470762 7.056277 3.967296 5.585856 4.510659 3.512445 3.461218 4.930194 3.939873 1.105605 3.449883 6.462902 2.787890 4.451170 3.738893 5.375164 5.159504 5.674853 4.449137 4.847252 3.380599 1.789032 1.786271 0.000000 3.590845 2.503585 3.520812 5.074542 5.229199 3.239452 5.124448 2.861025 4.162957 4.651469 4.551441 5.342009 3.323945 1.104460 4.232424 4.865858 5.694865 4.257606 4.665670 4.150696 5.618270 5.453591 6.274207 5.553295 4.309629 3.101059 3.708711 0.000000 4.113168 2.518295 3.168923 5.258126 4.797630 3.181154 5.631911 4.029644 3.408821 3.938221 3.252665 4.809530 4.109306 1.104173 4.161700 4.539789 4.798141 3.423389 3.442599 2.586621 4.259353 4.972096 5.535779 5.336093 4.957710 4.309573 4.463261 1.788438 0.000000 4.919184 2.517709 4.743960 6.597035 6.288533 3.965101 6.355501 4.473846 3.521104 3.438329 3.994025 4.925401 3.437684 1.105637 5.559532 3.681941 4.437287 2.770750 4.522630 3.452241 4.890578 5.379864 5.676718 5.131672 4.457210 3.675952 3.366967 1.787597 1.789834 0.000000 0.7315162 0.2905933 0.2708750 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7433 LenP2D= 22992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.91D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1486.29173246339 -1486.05482343112 0.236909032270 -1486.85666421287 -0.801840781749 -1486.92234849389 -0.065684281025 -1487.09542567005 -0.173077176155 -1487.13051752357 -0.035091853526 -1487.13264833923 -0.002130815658 -1487.13276027535 -0.000111936118 -1487.13279240776 -0.000032132415 -1487.13279620190 -0.000003794139 -1487.13265331136 0.000142890539 -1487.13265403019 -0.000000718833 -1487.13265399593 0.000000034263 -1487.13265413474 -0.000000138805 -1487.13265413805 -0.000000003311 -1487.13265413834 -0.000000000295 -1487.13265413864 -0.000000000295 -1487.13265413867 -0.000000000038 -1487.13265413864 0.000000000037 -1487.13265414 19 1.483923279454e+03 -6.557704725243e+03 2.065617533382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330445. IVT= 137386 IEndB= 137386 NGot= 2818572288 MDV= 2632064432 LenX= 2632064432 LenY= 2632025575 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35019129e+00 2.57115605e-01 4.89747941e-03 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 16 14 9 9 9 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010170184 0.066381828 0.000679219 -0.088998351 -0.029974678 0.000654494 -0.005763367 0.015952848 0.037585367 0.034196877 -0.021297271 -0.005130961 -0.011011106 0.021755666 -0.032536769 -0.008924518 0.050402952 0.001264899 0.016498232 -0.082413857 -0.150470311 0.018257606 -0.088035646 0.146930952 -0.003755879 0.018008668 -0.000167055 0.001778207 -0.003173742 0.000199824 0.002021797 0.000540743 0.001121593 0.002025134 0.000509155 -0.001294372 0.012111811 -0.000735394 -0.002486833 0.011771850 -0.000785626 0.002430221 0.037562950 0.056439850 0.001157409 -0.000646596 -0.004269482 -0.005386356 -0.003337003 0.006547696 -0.000277043 -0.000368897 -0.003717241 0.005582205 0.005546677 0.002811916 -0.000214031 -0.000550402 -0.003607000 0.005623168 -0.005866813 0.004391118 -0.001159919 0.005606557 0.002932293 -0.000218047 -0.005765631 0.004582998 0.001176820 -0.000731863 -0.003954870 -0.005265233 0.001685802 0.001489647 -0.006940781 0.004331725 -0.005691824 -0.003317833 -0.006851906 -0.000550309 0.002369711 0.004623369 -0.005536463 0.003430409 0.001361328 0.001807724 0.007020040 -0.006637407 -0.000811701 -0.002360787 0.150470311 0.030975642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1487.23451385213 -1487.23455904873 -0.000045196598 -1487.23455873348 0.000000315252 -1487.23463377109 -0.000075037618 -1487.23463185183 0.000001919260 -1487.23463422002 -0.000002368191 -1487.23463415718 0.000000062844 -1487.23463439580 -0.000000238622 -1487.23463439888 -0.000000003079 -1487.23463440038 -0.000000001497 -1487.23463440047 -0.000000000092 -1487.23463440046 0.000000000012 -1487.23463440 12 1.481572378852e+03 -6.413535416508e+03 1.995950453293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330445. IVT= 137386 IEndB= 137386 NGot= 2818572288 MDV= 2632064432 LenX= 2632064432 LenY= 2632025575 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.342694 -65.492341 -24.355269 -24.354570 -24.354093 -18.812611 -18.809547 -18.808689 -10.194868 -9.923963 -9.903450 -9.894064 -9.893121 -9.891692 -9.890676 -7.932747 -5.952356 -5.951794 -5.949707 -5.111096 -3.525351 -3.519696 -3.519536 -1.243299 -1.167125 -1.166234 -1.025762 -0.925661 -0.917093 -0.740474 -0.698998 -0.657186 -0.637455 -0.634869 -0.628545 -0.622025 -0.563055 -0.562740 -0.546232 -0.515807 -0.484888 -0.443105 -0.434527 -0.432048 -0.431562 -0.426789 -0.409108 -0.407990 -0.404065 -0.399986 -0.395068 -0.389360 -0.383350 -0.373330 -0.366284 -0.363316 -0.350707 -0.346066 -0.330616 -0.322785 -0.318204 -0.302350 -0.299653 -0.297853 -0.283576 -0.282371 -0.277640 -0.267778 -0.252488 -0.150333 -0.102081 -0.056824 -0.025512 0.009357 0.015816 0.036792 0.042748 0.054948 0.065476 0.067751 0.087564 0.099075 0.106713 0.112687 0.121427 0.125763 0.130352 0.143541 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 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 0.74112 1.22726 0.97864 1.00495 1.17646 0.52501 1.79548 1.79616 1.79687 0.21004 0.20858 0.20880 0.66921 0.69465 0.70000 0.47462 0.33810 0.37797 0.74962 1.22043 0.89799 1.08300 0.83755 0.25514 1.96667 1.97565 1.97698 0.01483 0.00974 0.00906 0.32837 0.45261 0.46874 0.10243 0.10928 0.12163 1.13106 0.86119 1.03632 0.90468 1.34907 1.39930 1.15233 0.45830 0.48683 0.34118 1.13107 0.86119 1.03713 0.90500 1.10168 1.39271 1.40654 0.31243 0.48134 0.48788 1.13107 0.86118 1.03772 0.90277 1.41107 1.09602 1.39341 0.48913 0.30651 0.48031 1.13259 0.85926 0.94058 1.01092 0.93335 1.14362 1.26648 0.37628 0.51087 0.54785 1.13292 0.85880 0.98966 1.01510 1.14042 1.20148 0.90414 0.44366 0.46600 0.31553 1.13290 0.85885 0.98448 1.01858 1.20552 0.84821 1.19666 0.48643 0.28940 0.48260 1.17438 0.81419 0.70001 0.66152 0.85412 0.86578 0.85405 0.09958 0.12202 0.02318 1.17428 0.81426 0.72227 0.70821 0.86028 0.91608 0.91689 0.14528 0.22989 0.21293 1.17427 0.81427 0.72298 0.70573 0.92837 0.87892 0.88913 0.23463 0.16770 0.17006 1.17427 0.81428 0.72284 0.70664 0.93084 0.90421 0.86208 0.23900 0.20132 0.13093 1.17413 0.81441 0.70124 0.84943 0.91732 0.92604 0.92429 0.24642 0.25737 0.24652 1.17413 0.81440 0.70153 0.84774 0.91713 0.92336 0.92638 0.24850 0.24631 0.25561 1.17500 0.81385 0.83108 0.34280 0.72224 0.74179 0.77718 0.07600 0.08548 0.09670 0.51066 0.27055 0.50776 0.26374 0.51069 0.26933 0.50874 0.24581 0.51120 0.27839 0.50889 0.27785 0.50856 0.24296 0.50881 0.27887 0.51117 0.27755 0.50098 0.24059 0.49874 0.22573 0.50086 0.25550 0.49879 0.22400 0.50122 0.24461 0.50095 0.25723 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 S Si F F F O O O C C C C C C C H H H H H H H H H H H H H H H 1.076081 1.420283 -0.120276 -0.116970 -0.109179 -0.721800 -0.467696 -0.503629 -0.168822 -0.700368 -0.686088 -0.686416 -1.057158 -1.055096 0.337864 0.218786 0.228494 0.219978 0.245453 0.210412 0.213263 0.248480 0.212315 0.211283 0.258434 0.275531 0.243636 0.277209 0.254175 0.241820 0.00000 -1.82476774e+00 6.05775862e-02 7.20026794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6381 0.1540 1.8301 4.9885 -102.1217 -107.6547 -108.9544 4.4256 4.7013 0.6876 4.1219 -1.4111 -2.7108 4.4256 4.7013 0.6876 38.3430 42.6471 28.7723 6.0242 16.6309 15.5318 8.0701 9.7218 6.4996 0.7037 -3558.2685 -1064.8643 -928.3819 29.8931 -44.3480 44.4145 -67.3685 -40.8721 -54.7733 -756.1747 -767.5170 -326.4523 -18.4260 -19.4099 16.7344 0 -1487.2346344 6.483E-9 9.036E-6 3.0645323,-1.0491033,-2.0154291,3.2903237,3.4953156,0.5112445 C01[X(C7H15F3O3S1Si1)] -1.8247677 0.0605776 0.7200268 @ -0.000031837 0.000029675 0.000018182 -0.000009821 -0.000002971 0.000011539 -0.000006968 0.000000255 0.000002130 -0.000018153 0.000006885 0.000000790 -0.000005803 -0.000005575 0.000010862 0.000031538 0.000005923 -0.000014994 0.000009194 0.000003990 -0.000006012 0.000003998 -0.000027307 0.000019601 -0.000001875 -0.000011042 -0.000010998 0.000000778 0.000003511 -0.000005886 -0.000001942 0.000003471 -0.000001106 0.000004222 0.000003819 -0.000006670 0.000005300 0.000005408 0.000001450 -0.000013429 -0.000005625 -0.000000661 0.000027205 -0.000002185 -0.000005410 0.000003105 -0.000000075 -0.000003048 0.000000112 -0.000001863 -0.000004343 -0.000003535 -0.000000152 -0.000003301 -0.000001073 -0.000001349 -0.000000275 -0.000002074 0.000001020 -0.000001744 -0.000001315 -0.000000627 -0.000003354 0.000001425 -0.000001277 -0.000000250 0.000002958 -0.000002348 -0.000002361 0.000003085 -0.000001548 -0.000001398 0.000006270 -0.000003902 0.000003179 0.000000530 0.000002702 -0.000001284 -0.000004217 -0.000002648 0.000002347 0.000003031 0.000004050 0.000001625 0.000000194 -0.000000219 0.000005151 -0.000000904 0.000000000 -0.000003759 249.21880959999993 AuxInfo=1/0/N:10,11,12,13,14,9,15,3,4,5,7,8,6,1,2/E:(1,2,3)(4,5)(8,9,10)(11,12)/CRV:11.1,12.1/rA:30SSiFFFOO1O1CCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s1;s2;s9;s9;s9;s2;s2;s1s3s4s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000123564 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H15F3O3SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.21880959999993 0 1 AuxInfo=1/0/N:10,11,12,13,14,9,15,3,4,5,7,8,6,1,2/E:(1,2,3)(4,5)(8,9,10)(11,12)/CRV:11.1,12.1/rA:30SSiFFFOO1O1CCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s1;s2;s9;s9;s9;s2;s2;s1s3s4s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11706.inp" -scrdir="/scratch/" chk=000123564-Freq.chk nprocshared=8 mem=21GB #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 000123564 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 32 28 19 19 19 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000069 0.130725 0.030973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.156945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.7779608473 196 444 196 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 30 30 30 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 0 249.21880959999993 AuxInfo=1/0/N:10,11,12,13,14,9,15,3,4,5,7,8,6,1,2/E:(1,2,3)(4,5)(8,9,10)(11,12)/CRV:11.1,12.1/rA:30SSiFFFOO1O1CCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s1;s2;s9;s9;s9;s2;s2;s1s3s4s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.200487 0.000000 2.839008 4.118890 0.000000 2.850498 5.548311 2.273262 0.000000 2.853183 4.786858 2.276362 2.272521 0.000000 1.772338 1.821144 3.073701 4.068869 3.115010 0.000000 1.605401 4.312516 4.135219 3.418708 3.279856 2.781425 0.000000 1.618191 3.445151 3.291311 3.393265 4.157379 2.800516 2.811281 0.000000 4.602742 1.939997 5.148497 6.736612 5.364004 2.857990 5.427999 5.248489 0.000000 5.910605 2.832245 6.342313 8.082086 6.841418 4.246006 6.810941 6.271957 1.556976 0.000000 4.911154 2.869816 4.665133 6.453097 4.823966 3.200492 5.818242 5.732323 1.552508 2.542491 0.000000 4.856498 2.867101 5.959911 7.163207 5.610390 3.230624 5.221830 5.759686 1.552224 2.544325 2.538817 0.000000 3.751078 1.898262 5.519869 6.473047 6.063366 2.999822 4.482132 3.593124 3.230395 3.670756 4.554786 3.554891 0.000000 3.880827 1.898726 3.700515 5.516557 5.208683 2.996436 5.361938 3.564296 3.228297 3.640325 3.578897 4.553926 3.159367 0.000000 2.073331 4.338684 1.391728 1.389690 1.385752 2.823730 2.984257 2.995658 5.383303 6.752494 5.067454 5.849693 5.480401 4.457952 0.000000 6.128614 3.036650 6.947046 8.536505 7.447368 4.592516 6.933571 6.346011 2.226184 1.106834 3.525464 2.807570 3.247033 3.989385 7.259533 0.000000 6.770812 3.831557 7.095276 8.855592 7.410772 5.041093 7.570626 7.272559 2.187449 1.108226 2.773129 2.775847 4.673978 4.649118 7.491128 1.783631 0.000000 6.156274 3.036258 6.204493 8.122870 7.043911 4.574755 7.258549 6.325570 2.225243 1.106778 2.804227 3.526157 4.032985 3.208582 6.827758 1.795435 1.783878 0.000000 4.311139 3.069031 4.006281 5.619683 3.816552 2.729276 5.113601 5.358487 2.209294 3.517473 1.104529 2.799762 4.786777 3.859998 4.240626 4.396682 3.794010 3.825598 0.000000 5.186142 3.075293 4.433075 6.467864 5.057503 3.604765 6.319095 5.784755 2.218898 2.794729 1.106567 3.519988 4.872539 3.140808 5.127983 3.829579 3.121919 2.600763 1.791393 0.000000 5.912102 3.861710 5.641661 7.390814 5.590945 4.193008 6.682279 6.810055 2.188045 2.785962 1.108238 2.766958 5.398604 4.607564 6.008690 3.803404 2.555689 3.149314 1.790821 1.785826 0.000000 4.240646 3.060440 5.491819 6.439812 4.795066 2.760142 4.396306 5.380903 2.208871 3.518550 2.804640 1.104383 3.809691 4.796179 5.169849 3.826302 3.798446 4.396121 2.612461 3.834424 3.139288 0.000000 5.863092 3.860111 6.743532 8.010629 6.272637 4.212293 6.167032 6.831139 2.188427 2.793089 2.762845 1.108364 4.592260 5.398207 6.673844 3.159281 2.564612 3.809000 3.124843 3.781886 2.527318 1.791074 0.000000 5.105705 3.076618 6.601233 7.662720 6.315785 3.659301 5.351004 5.840758 2.218862 2.793377 3.520067 1.106619 3.120189 4.862341 6.418367 2.601076 3.119163 3.828451 3.833154 4.398142 3.782253 1.790863 1.785562 0.000000 3.900802 2.518182 6.018735 6.738150 6.162309 3.175902 4.236413 4.050016 3.422588 3.999482 4.806632 3.238760 1.104102 4.108276 5.752413 3.510392 4.854300 4.607500 4.944609 5.342060 5.538200 3.379967 4.256806 2.593508 0.000000 3.470689 2.504905 5.384697 6.100275 6.084797 3.257018 4.234849 2.907348 4.167053 4.669704 5.344813 4.543544 1.104910 3.314545 5.297532 4.280840 5.711068 4.889833 5.453780 5.557319 6.277027 4.638517 5.614958 4.149669 1.788994 0.000000 4.816008 2.517923 6.357432 7.470762 7.056276 3.967296 5.585856 4.510659 3.512445 3.461218 4.930193 3.939873 1.105604 3.449882 6.462902 2.787889 4.451169 3.738893 5.375164 5.159504 5.674852 4.449137 4.847252 3.380599 1.789032 1.786271 0.000000 3.590845 2.503585 3.520812 5.074541 5.229199 3.239452 5.124448 2.861025 4.162958 4.651469 4.551442 5.342009 3.323945 1.104460 4.232424 4.865858 5.694865 4.257606 4.665670 4.150696 5.618271 5.453590 6.274207 5.553295 4.309629 3.101060 3.708711 0.000000 4.113168 2.518294 3.168922 5.258125 4.797629 3.181154 5.631911 4.029644 3.408821 3.938220 3.252665 4.809530 4.109305 1.104173 4.161701 4.539789 4.798141 3.423388 3.442598 2.586621 4.259353 4.972096 5.535779 5.336092 4.957710 4.309573 4.463261 1.788438 0.000000 4.919184 2.517709 4.743959 6.597034 6.288532 3.965100 6.355501 4.473846 3.521104 3.438329 3.994025 4.925401 3.437684 1.105637 5.559532 3.681941 4.437287 2.770750 4.522629 3.452241 4.890578 5.379863 5.676717 5.131671 4.457211 3.675952 3.366967 1.787597 1.789834 0.000000 C7H15F3O3SSi 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 0 249.21880959999993 AuxInfo=1/0/N:10,11,12,13,14,9,15,3,4,5,7,8,6,1,2/E:(1,2,3)(4,5)(8,9,10)(11,12)/CRV:11.1,12.1/rA:30SSiFFFOO1O1CCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s1;s2;s9;s9;s9;s2;s2;s1s3s4s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7315162 0.2905933 0.2708750 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= 8256 NPrTT= 40261 LenC2= 7433 LenP2D= 22992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.91D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1486.34260690580 -1484.15354887067 2.189058035128 -1485.29662344223 -1.143074571557 -1485.63856393454 -0.341940492309 -1487.06803432083 -1.429470386295 -1487.16104618194 -0.093011861112 -1487.22319566696 -0.062149485020 -1487.23007980476 -0.006884137797 -1487.23295984599 -0.002880041233 -1487.23450573883 -0.001545892833 -1487.23453084494 -0.000025106116 -1487.23453428869 -0.000003443751 -1487.23464812871 -0.000113840022 -1487.23464744245 0.000000686261 -1487.23464831944 -0.000000876992 -1487.23464864227 -0.000000322827 -1487.23464868584 -0.000000043568 -1487.23464868629 -0.000000000447 -1487.23464868689 -0.000000000605 -1487.23464868693 -0.000000000039 -1487.23464868695 -0.000000000016 -1487.23464868694 0.000000000005 -1487.23464869 22 1.481572453778e+03 -6.413536184946e+03 1.995951121633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 2818572288 MDV= 2632064892 LenX= 2632064892 LenY= 2632026035 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202015. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.42D-15 1.08D-09 XBig12= 3.15D+02 1.12D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.42D-15 1.08D-09 XBig12= 3.27D+02 6.94D+00. 90 vectors produced by pass 2 Test12= 9.42D-15 1.08D-09 XBig12= 1.58D+00 2.15D-01. 90 vectors produced by pass 3 Test12= 9.42D-15 1.08D-09 XBig12= 8.15D-04 4.55D-03. 52 vectors produced by pass 4 Test12= 9.42D-15 1.08D-09 XBig12= 2.17D-07 6.87D-05. 9 vectors produced by pass 5 Test12= 9.42D-15 1.08D-09 XBig12= 1.69D-11 6.34D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.08D-09 XBig12= 4.67D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 424 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.305 -5.497 134.480 2.717 -0.598 130.711 289.442 -20.459 273.815 11.480 7.568 288.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283S 2017-08-27T09:00:37.000+02:00 -88.34267 -65.49233 -24.35527 -24.35457 -24.35408 -18.81259 -18.80954 -18.80867 -10.19486 -9.92397 -9.90345 -9.89406 -9.89313 -9.89172 -9.89067 -7.93273 -5.95234 -5.95177 -5.94969 -5.11109 -3.52534 -3.51968 -3.51952 -1.24329 -1.16712 -1.16623 -1.02575 -0.92565 -0.91708 -0.74047 -0.69899 -0.65719 -0.63745 -0.63487 -0.62854 -0.62203 -0.56305 -0.56273 -0.54622 -0.51581 -0.48488 -0.44309 -0.43452 -0.43205 -0.43156 -0.42678 -0.40910 -0.40798 -0.40407 -0.39998 -0.39507 -0.38936 -0.38335 -0.37334 -0.36629 -0.36331 -0.35071 -0.34607 -0.33062 -0.32277 -0.31820 -0.30235 -0.29965 -0.29785 -0.28357 -0.28236 -0.27763 -0.26777 -0.25249 -0.15033 -0.10208 -0.05681 -0.02550 0.00935 0.01580 0.03674 0.04275 0.05489 0.06547 0.06771 0.08756 0.09906 0.10672 0.11268 0.12136 0.12579 0.13035 0.14353 0.14786 0.15659 0.16570 0.16793 0.18070 0.18496 0.19705 0.20567 0.21484 0.22803 0.23369 0.23679 0.24498 0.25315 0.25744 0.26682 0.27822 0.29111 0.29668 0.29926 0.31073 0.34654 0.35108 0.36192 0.37920 0.38656 0.38777 0.39339 0.41767 0.45329 0.45969 0.47944 0.49927 0.51739 0.52539 0.54063 0.56109 0.56858 0.58553 0.61145 0.62916 0.64956 0.69113 0.69937 0.72411 0.73065 0.74062 0.75273 0.79417 0.82474 0.83636 0.85674 0.86398 0.89821 0.90892 0.91033 0.92804 0.93933 0.94756 0.95149 0.99661 1.01169 1.04103 1.04851 1.06177 1.07033 1.07708 1.09487 1.11302 1.11861 1.14023 1.15696 1.16416 1.17140 1.18668 1.20203 1.24825 1.26486 1.27574 1.35146 1.38876 1.57667 1.76243 1.79284 2.00904 4.96907 4.98404 5.01202 5.04600 5.07293 5.10833 5.59764 7.17884 22.18626 22.50806 22.58879 22.59418 22.63181 22.64119 22.65272 41.36775 41.38470 41.45990 52.85331 52.86273 52.96002 142.94568 191.39158 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 S Si F F F O O O C C C C C C C H H H H H H H H H H H H H H H 1.076293 1.418704 -0.120293 -0.116962 -0.109198 -0.721635 -0.467692 -0.503661 -0.168620 -0.700204 -0.686080 -0.686368 -1.056845 -1.054414 0.337812 0.218765 0.228456 0.219921 0.245473 0.210411 0.213252 0.248479 0.212317 0.211291 0.258490 0.275613 0.243693 0.277136 0.254109 0.241757 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 S Si F F F O O O C C C C C C C 1.076293 1.418704 -0.120293 -0.116962 -0.109198 -0.721635 -0.467692 -0.503661 -0.168620 -0.033061 -0.016944 -0.014281 -0.279050 -0.281413 0.337812 0.00000 1.76695397e+00 -5.07151580e-01 6.88094018e-01 1.72305178e+02 -5.49712774e+00 1.34479571e+02 2.71694184e+00 -5.98029851e-01 1.30710790e+02 -9.7025 -3.2779 -0.0017 -0.0013 -0.0012 1.9098 22.2791 22.8089 28.6118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0894 22.6676 28.4782 42.9484 60.2726 101.2234 116.4410 117.2515 128.1607 135.0054 143.0738 171.6241 173.3732 198.9894 201.0369 212.5903 220.0400 239.4826 257.0952 263.1934 275.5374 290.3557 310.3144 337.4514 374.8693 382.6992 384.9032 434.8645 451.2715 461.1827 502.3349 553.9435 629.8807 649.4407 692.9908 717.2883 806.9063 810.8936 829.8623 840.6551 883.5172 913.7659 938.5975 939.8646 950.9513 952.7594 982.7683 1002.7138 1016.2736 1075.8601 1086.9881 1195.7091 1198.8668 1202.7901 1306.9584 1315.5665 1375.2770 1379.7548 1404.2843 1436.4753 1444.6376 1447.6143 1455.2229 1462.6667 1466.0197 1469.6639 1482.8111 1484.6054 1494.0390 2957.6480 2962.4534 2965.2825 2988.1084 2990.6815 3047.0848 3049.1530 3054.6761 3061.6863 3079.6350 3082.6371 3089.2608 3092.3208 3098.7731 3101.6372 10.6400 4.4298 6.3271 3.4825 4.9341 2.2273 1.4717 5.0484 4.2014 1.2854 2.6625 4.1999 7.2061 2.5028 2.3574 1.2987 7.2294 4.6182 1.2872 1.7840 1.6576 2.5694 5.7909 4.6076 3.9909 2.5926 3.1347 15.4670 15.9057 17.7298 6.6035 3.5482 12.7051 8.0101 6.4106 2.5005 1.2584 2.7053 1.8688 8.7935 1.4896 1.5015 1.6628 1.6437 1.3233 8.0567 16.5924 1.4141 1.3934 13.1446 13.2503 2.2065 2.6545 2.8439 1.2012 1.1892 1.1787 1.1834 1.1910 1.0500 1.0534 1.0459 1.0503 1.0487 1.0477 1.0470 1.0476 1.0480 1.0526 1.0350 1.0363 1.0367 1.0349 1.0347 1.0986 1.0990 1.0969 1.0998 1.0997 1.0990 1.0975 1.0973 1.0987 1.0986 0.0031 0.0013 0.0030 0.0038 0.0106 0.0134 0.0118 0.0409 0.0407 0.0138 0.0321 0.0729 0.1276 0.0584 0.0561 0.0346 0.2062 0.1561 0.0501 0.0728 0.0741 0.1276 0.3285 0.3091 0.3304 0.2237 0.2736 1.7233 1.9084 2.2218 0.9818 0.6415 2.9699 1.9905 1.8139 0.7580 0.4827 1.0481 0.7583 3.6614 0.6851 0.7387 0.8631 0.8554 0.7051 4.3090 9.4420 0.8377 0.8479 8.9641 9.2241 1.8587 2.2479 2.4241 1.2089 1.2126 1.3135 1.3274 1.3838 1.2766 1.2953 1.2913 1.3104 1.3218 1.3266 1.3324 1.3572 1.3609 1.3843 5.3346 5.3587 5.3710 5.4441 5.4527 6.0100 6.0200 6.0305 6.0742 6.1450 6.1532 6.1710 6.1821 6.2161 6.2270 0.0048 0.3303 0.2823 0.5377 0.5542 1.1926 0.3987 2.4509 1.7843 0.4717 0.4852 2.6555 2.8863 1.3276 0.3874 0.1444 3.4923 1.2662 0.8843 5.2118 0.3346 3.3302 11.1484 24.3996 15.7362 1.9841 9.0835 87.8263 4.7024 0.4756 26.8749 4.2619 100.6274 68.9613 188.7490 11.2757 2.0820 10.3794 31.6835 133.1490 106.7362 94.5672 4.2066 3.3048 7.8725 225.1139 77.9468 9.5988 5.4919 238.9427 199.6285 45.5089 7.0499 0.7063 57.5940 41.5627 15.8107 20.5764 9.8977 1.9706 1.7583 13.3474 23.5476 0.7769 2.7390 0.1775 14.1792 12.2232 23.1814 31.5336 36.1148 45.4346 5.2086 5.1716 6.9371 12.0779 81.1463 32.5891 9.3124 32.2991 4.3169 14.1408 5.9350 5.8489 16 14 9 9 9 8 8 8 6 6 6 6 6 6 6 1 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