Gaussian 09 GINC-KIMIK2025 CBGUSER 000086701 EM64L-G09RevD.01 15-Jun-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 195.07709999999992 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,1,2,3/E:(9,10)/rA:25ClClSiCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25478.inp" -scrdir="/scratch/" chk=000086701.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086701 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 35 35 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 3 3 6 11 6 7 9 12 7 8 10 13 8 14 15 16 17 18 10 19 20 21 22 23 24 25 2.0355 2.0357 1.8845 1.827 1.5556 1.5318 1.5415 1.0925 1.5263 1.5403 1.5379 1.0918 1.5505 1.098 1.0955 1.0919 1.0961 1.0957 1.5359 1.0944 1.0961 1.0958 1.0946 1.0944 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 6 6 6 6 7 7 9 7 7 7 8 8 10 3 3 3 4 4 8 4 4 4 5 5 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 5 9 9 21 3 3 3 23 23 24 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 6 11 6 11 11 7 9 12 9 12 12 8 10 13 10 13 13 4 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 106.0644 108.4235 110.7767 108.4155 110.7809 112.1515 103.0765 108.3008 115.393 101.0245 114.9251 112.7432 101.6868 101.9827 115.6146 109.2393 113.5213 113.5829 115.6198 115.603 105.4719 101.9027 109.2805 108.8152 93.5281 112.9609 114.6191 112.9799 113.1822 109.005 103.3145 109.7956 111.7917 112.7609 111.5232 107.6837 102.944 112.8586 110.6924 112.2168 110.0684 108.0273 103.011 110.9127 112.5287 110.0507 112.0959 108.2053 111.9469 111.4088 111.8375 107.0096 107.4857 106.8603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 6 6 6 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 8 8 8 10 10 10 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 8 8 8 13 13 13 3 3 3 4 4 4 14 14 14 4 4 4 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 8 14 4 8 14 4 8 14 23 24 25 23 24 25 23 24 25 3 8 14 3 8 14 3 8 14 5 15 16 5 15 16 5 15 16 10 19 20 10 19 20 10 19 20 4 15 16 4 15 16 4 15 16 6 17 18 6 17 18 6 17 18 9 21 22 9 21 22 9 21 22 5 17 18 5 17 18 5 17 18 5 21 22 5 21 22 5 21 22 -178.4534 62.6366 -57.6096 -63.7248 177.3652 57.1191 58.9107 -59.9993 179.7546 -64.5931 55.192 174.7124 177.9853 -62.2296 57.2908 56.6998 176.4848 -63.9947 -93.5417 32.6764 147.6957 159.9831 -73.7987 41.2205 32.557 158.7752 -86.2056 -54.9465 -171.7498 62.5758 56.9961 -59.8071 174.5185 178.655 61.8518 -63.8226 70.5342 -50.6593 -171.8732 -37.3576 -158.551 80.235 -160.5344 78.2722 -42.9418 56.755 173.5423 -61.959 -56.0681 60.7192 -174.7821 -179.8007 -63.0134 61.4853 -38.4033 82.1091 -158.4458 68.859 -170.6287 -51.1836 -163.2584 -42.746 76.699 34.447 -83.2631 155.3652 -72.6145 169.6755 48.3037 159.5375 41.8274 -79.5443 129.5883 11.118 -110.1855 3.3591 -115.1112 123.5853 -112.0016 129.5281 8.2246 1.8778 120.193 -119.3352 123.5073 -118.1775 2.2943 -116.1543 2.1609 122.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5671 NPrTT= 26376 LenC2= 5283 LenP2D= 17027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.44D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00674 0.00823 0.01064 0.01662 0.02146 0.02559 0.02875 0.03264 0.04074 0.04091 0.04486 0.04528 0.04567 0.05085 0.05143 0.05269 0.05367 0.05584 0.05606 0.05848 0.06178 0.06275 0.06609 0.06759 0.06781 0.06952 0.07300 0.07323 0.07545 0.07759 0.08951 0.10020 0.10338 0.11520 0.11796 0.13433 0.15354 0.15837 0.16001 0.16761 0.17203 0.20435 0.20667 0.21966 0.23669 0.24297 0.24966 0.25463 0.25721 0.26434 0.27940 0.29443 0.30803 0.31258 0.33942 0.34129 0.34151 0.34163 0.34179 0.34199 0.34293 0.34303 0.34316 0.34431 0.34478 0.34576 0.34790 0.35834 RFO step: Lambda=-3.21229860D-07. 1 2 3 0.00143669 0.00000232 0.00000000 0.00000228 0.00000062 0.00000062 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4.17429 4.17441 3.59417 3.56894 2.97063 2.94266 2.94691 2.08385 2.94077 2.94219 2.94731 2.08308 2.99249 2.09057 2.08698 2.08820 2.09259 2.08517 2.97659 2.08673 2.08902 2.08795 2.08764 2.08663 2.08479 2.08656 1.87320 1.87474 1.86316 1.88847 1.86427 2.09020 1.78519 1.86995 1.99862 1.76550 2.03761 1.98089 1.77098 1.77695 2.02771 1.89708 1.97895 1.98939 1.99820 1.97683 1.84478 1.79760 1.91657 1.93136 1.64881 1.96535 1.99057 1.97624 1.97503 1.90006 1.79504 1.92401 1.96681 1.96703 1.94609 1.86680 1.79927 1.95447 1.92451 1.96986 1.94035 1.87595 1.80160 1.93533 1.94738 1.94127 1.96282 1.87635 1.93586 1.91478 1.93052 1.88798 1.90344 1.89017 3.13730 1.08312 -1.03423 -1.12871 3.10029 0.98295 1.01108 -1.04310 3.12274 -1.12077 0.96394 3.04802 -3.12046 -1.03575 1.04832 1.01115 3.09586 -1.10325 -1.59906 0.55473 2.61255 2.83540 -1.29399 0.76382 0.62213 2.77592 -1.44945 -0.94545 -2.99548 1.11114 0.98330 -1.06673 3.03989 -3.14139 1.09176 -1.08481 1.22164 -0.90078 -2.98877 -0.64104 -2.76346 1.43174 -2.83784 1.32293 -0.76506 0.99271 3.03379 -1.07655 -0.96417 1.07691 -3.03342 -3.13606 -1.09498 1.07787 -0.66910 1.43222 -2.76680 1.19504 -2.98682 -0.90266 -2.85642 -0.75509 1.32907 0.58826 -1.49205 2.70003 -1.27179 2.93109 0.83999 2.78560 0.70529 -1.38581 2.23624 0.16478 -1.93502 0.06832 -2.00315 2.18024 -1.97907 2.23265 0.13285 0.03250 2.10870 -2.06875 2.14448 -2.06251 0.04322 -2.02922 0.04697 2.15271 -0.00009 -0.00010 0.00008 0.00015 0.00002 0.00005 0.00005 0.00003 0.00007 0.00004 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00006 0.00003 0.00001 0.00003 0.00003 0.00004 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00095 -0.00107 0.00000 -0.00008 -0.00022 0.00029 0.00016 0.00009 0.00013 0.00016 0.00005 0.00008 0.00026 0.00016 0.00009 0.00015 0.00001 0.00014 0.00021 0.00016 0.00003 0.00016 0.00001 0.00011 0.00022 0.00012 0.00020 -0.00025 -0.00022 -0.00024 -0.00033 0.00081 -0.00013 0.00009 -0.00006 0.00015 0.00010 -0.00013 -0.00007 -0.00014 0.00016 0.00001 -0.00015 0.00017 -0.00005 0.00009 -0.00046 -0.00003 0.00028 0.00022 0.00005 0.00009 -0.00015 -0.00004 0.00011 -0.00004 0.00011 0.00029 -0.00016 -0.00008 0.00004 -0.00018 -0.00005 -0.00042 0.00042 -0.00008 0.00020 -0.00006 0.00012 -0.00032 0.00016 -0.00001 0.00006 -0.00001 0.00049 -0.00018 0.00047 -0.00036 0.00000 -0.00046 -0.00051 -0.00050 -0.00052 -0.00053 -0.00052 -0.00053 -0.00058 -0.00057 -0.00059 0.00237 0.00211 0.00171 0.00240 0.00214 0.00174 0.00242 0.00216 0.00176 0.00050 0.00056 0.00092 0.00036 0.00042 0.00078 0.00049 0.00055 0.00092 -0.00035 -0.00035 -0.00024 -0.00024 -0.00025 -0.00013 -0.00024 -0.00024 -0.00013 0.00057 0.00091 0.00097 0.00062 0.00097 0.00103 0.00047 0.00082 0.00088 -0.00016 -0.00005 -0.00005 -0.00011 0.00000 0.00000 -0.00031 -0.00020 -0.00020 0.00050 0.00060 0.00047 0.00031 0.00042 0.00028 0.00044 0.00054 0.00041 0.00053 0.00063 0.00075 0.00066 0.00077 0.00089 0.00072 0.00082 0.00095 -0.00067 -0.00104 -0.00078 -0.00064 -0.00101 -0.00075 -0.00105 -0.00141 -0.00115 -0.00068 -0.00099 -0.00097 -0.00126 -0.00157 -0.00155 -0.00124 -0.00155 -0.00153 -0.00002 -0.00007 0.00033 0.00031 0.00007 -0.00010 0.00009 0.00001 0.00012 -0.00001 -0.00008 -0.00004 -0.00010 -0.00002 -0.00001 -0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00032 0.00003 -0.00014 -0.00010 -0.00015 0.00007 0.00011 -0.00008 -0.00001 -0.00011 -0.00002 0.00009 0.00030 0.00009 -0.00009 -0.00003 -0.00002 -0.00019 0.00004 -0.00009 -0.00003 0.00008 0.00000 0.00000 -0.00015 -0.00006 -0.00005 0.00012 0.00004 0.00007 -0.00014 -0.00006 0.00019 -0.00007 0.00002 0.00007 0.00011 -0.00007 0.00001 -0.00011 0.00002 0.00005 -0.00019 0.00001 0.00009 0.00001 0.00008 0.00000 -0.00011 -0.00011 -0.00013 0.00013 0.00008 0.00015 -0.00078 -0.00084 -0.00077 -0.00044 -0.00051 -0.00043 -0.00067 -0.00074 -0.00066 0.00257 0.00260 0.00264 0.00234 0.00237 0.00240 0.00255 0.00258 0.00261 0.00016 0.00013 0.00017 0.00026 0.00022 0.00027 0.00021 0.00017 0.00021 0.00016 0.00012 0.00011 0.00008 0.00004 0.00003 0.00011 0.00007 0.00006 -0.00007 0.00003 0.00001 -0.00013 -0.00003 -0.00005 -0.00008 0.00002 0.00000 -0.00016 -0.00026 -0.00004 -0.00024 -0.00035 -0.00012 -0.00002 -0.00012 0.00011 0.00019 -0.00001 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-0.00103 -0.00096 -0.00126 -0.00132 -0.00125 0.00494 0.00471 0.00435 0.00474 0.00451 0.00415 0.00497 0.00474 0.00438 0.00066 0.00069 0.00109 0.00062 0.00064 0.00104 0.00070 0.00072 0.00113 -0.00019 -0.00023 -0.00013 -0.00016 -0.00021 -0.00011 -0.00013 -0.00018 -0.00008 0.00049 0.00094 0.00098 0.00049 0.00094 0.00098 0.00039 0.00084 0.00088 -0.00032 -0.00031 -0.00009 -0.00035 -0.00034 -0.00012 -0.00033 -0.00032 -0.00010 0.00069 0.00059 0.00062 0.00071 0.00062 0.00065 0.00055 0.00045 0.00048 0.00065 0.00085 0.00090 0.00043 0.00062 0.00067 0.00068 0.00088 0.00093 -0.00080 -0.00097 -0.00076 -0.00082 -0.00099 -0.00078 -0.00127 -0.00144 -0.00123 -0.00069 -0.00110 -0.00102 -0.00135 -0.00176 -0.00167 -0.00133 -0.00174 -0.00165 4.17331 4.17327 3.59450 3.56918 2.97048 2.94286 2.94716 2.08394 2.94101 2.94234 2.94727 2.08312 2.99265 2.09070 2.08706 2.08830 2.09264 2.08528 2.97677 2.08686 2.08902 2.08808 2.08770 2.08672 2.08498 2.08668 1.87372 1.87453 1.86281 1.88813 1.86380 2.09108 1.78517 1.86997 1.99855 1.76554 2.03768 1.98085 1.77121 1.77690 2.02777 1.89705 1.97879 1.98938 1.99819 1.97682 1.84430 1.79766 1.91685 1.93158 1.64871 1.96538 1.99037 1.97631 1.97518 1.90009 1.79501 1.92423 1.96683 1.96688 1.94615 1.86669 1.79932 1.95398 1.92494 1.96967 1.94057 1.87594 1.80153 1.93502 1.94763 1.94127 1.96296 1.87634 1.93625 1.91449 1.93086 1.88775 1.90352 1.88985 3.13601 1.08177 -1.03551 -1.12968 3.09926 0.98198 1.00982 -1.04442 3.12149 -1.11582 0.96865 3.05237 -3.11572 -1.03124 1.05247 1.01613 3.10060 -1.09887 -1.59840 0.55542 2.61364 2.83602 -1.29335 0.76487 0.62283 2.77664 -1.44832 -0.94564 -2.99572 1.11100 0.98314 -1.06694 3.03978 -3.14152 1.09158 -1.08488 1.22213 -0.89984 -2.98778 -0.64055 -2.76252 1.43272 -2.83745 1.32376 -0.76418 0.99239 3.03348 -1.07664 -0.96452 1.07657 -3.03354 -3.13639 -1.09530 1.07777 -0.66842 1.43281 -2.76618 1.19575 -2.98620 -0.90201 -2.85588 -0.75464 1.32955 0.58891 -1.49120 2.70093 -1.27136 2.93171 0.84066 2.78628 0.70617 -1.38488 2.23544 0.16381 -1.93579 0.06749 -2.00414 2.17945 -1.98034 2.23121 0.13162 0.03181 2.10759 -2.06977 2.14313 -2.06427 0.04155 -2.03055 0.04523 2.15106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000025 0.009392 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.982135e-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 1 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 3 3 6 11 6 7 9 12 7 8 10 13 8 14 15 16 17 18 10 19 20 21 22 23 24 25 2.2089 2.209 1.902 1.8886 1.572 1.5572 1.5594 1.1027 1.5562 1.5569 1.5596 1.1023 1.5836 1.1063 1.1044 1.105 1.1074 1.1034 1.5751 1.1043 1.1055 1.1049 1.1047 1.1042 1.1032 1.1042 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 6 6 6 6 7 7 9 7 7 7 8 8 10 3 3 3 4 4 8 4 4 4 5 5 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 5 9 9 21 3 3 3 23 23 24 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 6 11 6 11 11 7 9 12 9 12 12 8 10 13 10 13 13 4 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 107.3267 107.415 106.7513 108.2012 106.815 119.7599 102.2841 107.1401 114.5122 101.1555 116.7463 113.4967 101.4698 101.8117 116.179 108.6946 113.3856 113.9838 114.4887 113.2639 105.6984 102.9947 109.8114 110.659 94.4697 112.6065 114.0512 113.23 113.1608 108.8654 102.8481 110.2374 112.6898 112.7026 111.503 106.9597 103.0906 111.9831 110.2662 112.8646 111.1739 107.4842 103.2242 110.8863 111.5768 111.2267 112.4616 107.507 110.9167 109.7089 110.6107 108.1733 109.0591 108.2987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 6 6 6 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 8 8 8 10 10 10 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 8 8 8 13 13 13 3 3 3 4 4 4 14 14 14 4 4 4 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 8 14 4 8 14 4 8 14 23 24 25 23 24 25 23 24 25 3 8 14 3 8 14 3 8 14 5 15 16 5 15 16 5 15 16 10 19 20 10 19 20 10 19 20 4 15 16 4 15 16 4 15 16 6 17 18 6 17 18 6 17 18 9 21 22 9 21 22 9 21 22 5 17 18 5 17 18 5 17 18 5 21 22 5 21 22 5 21 179.7539 62.0579 -59.2569 -64.6704 177.6336 56.3187 57.9306 -59.7654 178.9198 -64.2152 55.2297 174.6386 -178.7892 -59.3444 60.0645 57.9347 177.3796 -63.2115 -91.6194 31.7839 149.6879 162.4566 -74.1401 43.7639 35.6452 159.0485 -83.0475 -54.1703 -171.6286 63.6635 56.3391 -61.1191 174.1729 -179.9886 62.5531 -62.1548 69.9945 -51.6111 -171.2437 -36.7289 -158.3345 82.0328 -162.5963 75.7981 -43.8345 56.878 173.8234 -61.6816 -55.2429 61.7026 -173.8024 -179.683 -62.7376 61.7574 -38.3368 82.0603 -158.5262 68.4707 -171.1322 -51.7186 -163.6608 -43.2637 76.1498 33.7046 -85.4882 154.7005 -72.868 167.9392 48.1279 159.603 40.4102 -79.4011 128.1272 9.4411 -110.8687 3.9142 -114.7719 124.9184 -113.3922 127.9217 7.6119 1.8622 120.8194 -118.5309 122.8697 -118.1731 2.4766 -116.2657 2.6914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.07709999999992 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,1,2,3/E:(9,10)/rA:25ClClSiCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252781 0.000000 2.035542 2.035656 0.000000 4.621251 3.679775 2.916606 0.000000 5.114528 5.454747 3.972112 2.227941 0.000000 3.181098 3.181032 1.884496 1.555645 2.424173 0.000000 5.212156 4.778646 3.579038 1.531838 1.526252 2.417617 0.000000 3.664475 4.615769 2.912138 2.412248 1.540339 1.550471 2.377922 0.000000 5.648197 4.825382 4.225043 1.541511 2.405720 2.510435 2.371898 2.961713 0.000000 5.911091 5.857956 4.766786 2.407444 1.537880 2.929926 2.380999 2.509753 1.535862 0.000000 3.181158 3.181334 1.826999 3.593936 4.294029 3.079877 3.570382 3.601654 5.097622 5.451969 0.000000 4.919729 3.201108 3.015675 1.092534 3.266838 2.251958 2.225032 3.400220 2.207278 3.380265 3.594746 0.000000 5.759635 6.413825 4.783665 3.270436 1.091763 3.408039 2.227584 2.215148 3.380918 2.213702 4.837595 4.260152 0.000000 3.258263 3.253617 2.420904 2.180257 3.098174 1.097963 3.323216 2.169692 2.589391 3.145828 3.972378 2.758464 4.096647 0.000000 6.287432 5.551105 4.573691 2.203649 2.198916 3.417707 1.095539 3.383881 2.617676 2.638914 4.426768 2.628856 2.640172 4.222330 0.000000 4.936167 4.661914 3.301216 2.220924 2.198617 2.713935 1.091946 2.646441 3.386785 3.384630 2.782698 2.662303 2.632276 3.774863 1.780922 0.000000 3.402701 4.836412 2.883868 3.148535 2.172005 2.218185 2.793881 1.096082 3.957639 3.460488 3.143998 4.009707 2.461504 2.976809 3.816476 2.630617 0.000000 3.834300 5.184264 3.574624 3.200109 2.196900 2.202528 3.344903 1.095721 3.345861 2.704227 4.515903 4.206490 2.691920 2.311384 4.263460 3.724549 1.769643 0.000000 5.570050 4.727994 4.374621 2.210141 3.196730 2.708809 3.347541 3.356366 1.094423 2.197216 5.573212 2.706768 4.186945 2.321512 3.700152 4.285162 4.417655 3.471829 0.000000 6.618139 5.404342 5.037875 2.184457 3.124870 3.474890 2.779463 3.952140 1.096126 2.171571 5.734751 2.466204 3.964488 3.604187 2.586014 3.806653 4.884016 4.397858 1.772498 0.000000 6.962066 6.766876 5.728457 3.156800 2.183757 3.944719 2.821737 3.468232 2.171077 1.095766 6.226573 3.996366 2.473768 4.213348 2.652415 3.836397 4.303594 3.685420 2.911756 2.288003 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0.00170 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 H 1S 2S 13 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|13 H 1S|2S|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 0.74380 1.22407 0.97387 1.01177 1.06548 0.97088 1.79747 1.79602 1.79633 0.22740 0.22747 0.22752 0.85908 0.84128 0.84417 0.89954 0.86198 0.88591 0.74380 1.22407 0.97384 1.01181 1.06573 0.96908 1.79885 1.79076 1.80022 0.22738 0.22775 0.22731 0.87569 0.77577 0.89266 0.92409 0.78055 0.94508 0.74963 1.22042 0.89703 1.08238 0.87703 0.29411 1.97698 1.97094 1.97839 0.00772 0.00951 0.00726 0.48399 0.42709 0.49151 0.25364 0.12764 0.25982 1.17434 0.81406 0.72509 0.57279 0.86234 0.90042 0.85223 0.02877 0.17679 0.04015 1.17432 0.81410 0.72755 0.55015 0.87078 0.89941 0.85480 0.04270 0.15041 0.04344 1.17427 0.81414 0.69848 0.74207 0.89565 0.85604 0.91030 0.12114 0.12088 0.22024 1.17427 0.81413 0.72366 0.62831 0.91068 0.87487 0.89399 0.24702 0.12846 0.11629 1.17429 0.81417 0.72420 0.62439 0.86542 0.87874 0.92100 0.10895 0.14989 0.23623 1.17428 0.81417 0.72525 0.61657 0.87098 0.88860 0.91121 0.13623 0.15014 0.22623 1.17427 0.81422 0.72489 0.61153 0.90430 0.86086 0.91009 0.17988 0.09422 0.20114 1.17407 0.81436 0.70698 0.81078 0.93339 0.92862 0.94115 0.25048 0.23154 0.22601 0.52366 0.21068 0.52388 0.22906 0.51548 0.19789 0.51877 0.24565 0.52317 0.23485 0.52228 0.23362 0.51900 0.25259 0.52005 0.25594 0.52053 0.24091 0.52057 0.24262 0.52013 0.26515 0.50373 0.23608 0.50345 0.21884 0.50335 0.23124 -2.9266 0.7490 -1.9287 3.5841 -96.3045 -92.6409 -87.4506 2.1695 -5.6910 -1.1279 -4.1725 -0.5089 4.6814 2.1695 -5.6910 -1.1279 -180.5737 15.8447 -21.4753 -63.5933 5.6889 -26.5425 -51.9913 2.2300 -11.7956 -4.6614 -2646.2299 -760.5626 -545.4536 34.6799 -100.7992 29.1539 -15.5998 -73.1339 -12.0497 -590.4243 -524.8327 -215.9294 -12.2404 -25.2394 2.8880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.07709999999992 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,1,2,3/E:(9,10)/rA:25ClClSiCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.558870 0.000000 2.208937 2.209005 0.000000 4.780522 3.795015 2.926985 0.000000 5.199674 5.626143 3.977450 2.285664 0.000000 3.318377 3.334935 1.901951 1.571990 2.455241 0.000000 5.328478 4.903427 3.564399 1.557189 1.556187 2.436721 0.000000 3.721806 4.792939 2.916200 2.469476 1.556941 1.583555 2.410265 0.000000 5.798576 4.957024 4.252916 1.559439 2.457147 2.519507 2.407555 3.007592 0.000000 6.019326 6.026409 4.790590 2.454709 1.559649 2.948785 2.418234 2.532433 1.575143 0.000000 3.294086 3.295491 1.888604 3.798822 4.505244 3.278745 3.765572 3.795725 5.317703 5.679639 0.000000 5.085923 3.258929 3.020015 1.102725 3.340925 2.263968 2.277371 3.459786 2.240329 3.447829 3.776259 0.000000 5.822025 6.592697 4.790008 3.338030 1.102316 3.451352 2.269453 2.236422 3.445029 2.246166 5.041892 4.347355 0.000000 3.387469 3.379128 2.445385 2.207678 3.163250 1.106284 3.364966 2.228821 2.618207 3.199346 4.143125 2.760165 4.173565 0.000000 6.416877 5.666246 4.567163 2.228594 2.235422 3.444125 1.104383 3.425423 2.662235 2.689330 4.614611 2.687760 2.688820 4.272940 0.000000 5.030154 4.763332 3.261744 2.246888 2.235063 2.736287 1.105026 2.679838 3.429803 3.432641 2.945070 2.707176 2.682491 3.811633 1.797206 0.000000 3.407864 4.997244 2.864353 3.208041 2.200693 2.255535 2.833314 1.107352 4.013594 3.499773 3.302784 4.070303 2.494944 3.029991 3.864643 2.667158 0.000000 3.856237 5.369056 3.590045 3.268486 2.228674 2.237444 3.391958 1.103423 3.407856 2.741929 4.697207 4.272810 2.724670 2.382267 4.323463 3.768857 1.776686 0.000000 5.713152 4.842095 4.403102 2.222709 3.254481 2.707231 3.385515 3.401791 1.104253 2.247692 5.774534 2.717170 4.259347 2.332538 3.751052 4.325396 4.469401 3.536093 0.000000 6.784297 5.514824 5.070102 2.201852 3.191810 3.492604 2.829161 4.011065 1.105462 2.227331 5.959774 2.501814 4.047964 3.633342 2.647155 3.864145 4.955105 4.472185 1.781833 0.000000 7.080362 6.950583 5.767033 3.223688 2.209530 3.980125 2.881136 3.497644 2.227575 1.104893 6.474683 4.095357 2.502904 4.278409 2.731385 3.908363 4.350938 3.721924 2.977577 2.374964 0.000000 6.011695 6.416905 5.147928 3.217946 2.218151 3.272981 3.379924 2.698857 2.243027 1.104732 6.248801 4.223942 2.741606 3.229190 3.775963 4.306336 3.703715 2.441605 2.426686 3.000835 1.782020 0.000000 3.487575 4.293416 2.505013 4.110650 4.222782 3.520589 3.713228 3.550376 5.536900 5.589679 1.104198 4.337316 4.537715 4.470478 4.576970 2.785247 2.795730 4.435533 6.087327 6.228345 6.332720 6.125357 0.000000 3.382529 3.423250 2.487820 4.796175 5.584004 4.183439 4.861452 4.762156 6.316526 6.741028 1.103225 4.656938 6.103515 4.915206 5.686415 4.029256 4.205640 5.574189 6.687776 6.955783 7.562681 7.262884 1.787803 0.000000 4.287908 3.444302 2.500825 3.596931 4.543572 3.554322 3.467161 4.184754 5.149793 5.642475 1.104161 3.369912 5.098464 4.482842 4.111914 2.607915 3.849732 5.198518 5.725118 5.605315 6.314364 6.371956 1.798520 1.789188 0.000000 1.0892411 0.4632269 0.4062121 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 26376 LenC2= 5249 LenP2D= 16837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1521.83442631547 -1521.20342260673 0.631003708741 -1522.12229471829 -0.918872111557 -1522.14979359610 -0.027498877811 -1522.15729649953 -0.007502903428 -1522.15745427949 -0.000157779960 -1522.15748333539 -0.000029055901 -1522.15774703717 -0.000263701780 -1522.15774723747 -0.000000200300 -1522.15774741892 -0.000000181450 -1522.15774748381 -0.000000064895 -1522.15774748480 -0.000000000983 -1522.15774748485 -0.000000000052 -1522.15774748489 -0.000000000045 -1522.15774748488 0.000000000015 -1522.15774748 15 1.517892360030e+03 -5.539211772698e+03 1.530005827917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15142932e+00 2.94692373e-01 -7.58794425e-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 17 17 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029928705 0.038739890 0.033109197 0.022354135 -0.054665111 0.005362285 -0.054375273 0.010437942 -0.021093079 0.007941856 -0.015696592 -0.003194749 -0.007452976 0.014876426 -0.000833324 0.000976559 -0.007272004 0.006255820 -0.001488927 -0.000249881 -0.007414172 -0.001790260 0.009337805 0.002377725 0.002170993 -0.010560603 0.003172653 -0.008808207 0.006792506 0.002650452 0.009274677 0.004983962 -0.019226702 0.004972440 -0.006325686 -0.000495345 -0.003010585 0.006674516 -0.001779082 0.000525192 -0.004046644 0.005809320 -0.003631210 -0.003037154 -0.003475501 0.004781405 0.002190222 -0.004857765 0.003644548 0.005910713 -0.002702115 0.000035870 0.003790721 0.004083956 0.002805196 -0.003919000 0.004687066 -0.001188530 -0.006417619 -0.001808255 -0.006386075 0.002484344 -0.001075184 -0.001717552 0.004411297 0.004888622 -0.002800031 0.006195686 0.000468830 0.006441175 0.000601129 -0.002230132 -0.003203125 -0.005236864 -0.002680521 0.054665111 0.013048200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.18218673409 -1522.18219779067 -0.000011056582 -1522.18219772961 0.000000061067 -1522.18219783918 -0.000000109570 -1522.18219783960 -0.000000000428 -1522.18219783976 -0.000000000155 -1522.18219783974 0.000000000022 -1522.18219784 7 1.516835668071e+03 -5.478121098900e+03 1.500135319933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -100.687416 -100.687065 -65.527549 -9.918874 -9.917332 -9.911923 -9.910544 -9.905640 -9.902574 -9.900567 -9.898980 -9.166735 -9.166381 -6.989647 -6.989312 -6.980286 -6.979921 -6.979867 -6.979504 -5.145531 -3.559142 -3.556686 -3.552161 -0.804201 -0.750912 -0.729662 -0.680948 -0.665647 -0.654138 -0.638317 -0.554625 -0.510499 -0.489537 -0.472657 -0.448341 -0.436071 -0.415652 -0.391430 -0.384389 -0.361556 -0.346405 -0.342036 -0.338950 -0.325653 -0.317974 -0.314258 -0.305819 -0.303738 -0.291280 -0.282046 -0.277404 -0.272994 -0.269343 -0.263849 -0.248553 -0.046774 -0.016594 0.017941 0.061366 0.076299 0.085896 0.096449 0.102880 0.104665 0.110384 0.116792 0.122977 0.127015 0.142071 0.150232 0.163504 0.166942 0.168358 0.175124 0.187200 0.194608 0.207070 0.217787 0.240553 0.249499 0.265099 0.269462 0.273129 0.281528 0.285706 0.295666 0.302281 0.316695 0.332946 0.348525 0.373981 0.382742 0.406806 0.409545 0.420658 0.428705 0.433400 0.446051 0.449428 0.454658 0.468382 0.478337 0.505245 0.519800 0.526748 0.549968 0.599249 0.618566 0.653165 0.672610 0.706268 0.733088 0.744262 0.748227 0.760617 0.820856 0.827115 0.890629 0.910135 0.930228 0.951898 0.992699 1.012005 1.023840 1.034826 1.078903 1.087497 1.092361 1.108925 1.130975 1.140845 1.178803 1.206606 1.216718 1.234916 1.296610 1.349957 1.432847 1.460585 4.796651 4.816299 4.957683 5.526902 5.898497 5.901414 5.916572 5.924125 5.935154 5.956514 8.649995 8.730891 22.465225 22.572685 22.580500 22.602563 22.622416 22.656513 22.664129 22.671589 142.847078 217.516358 217.611798 137.016977 137.016972 92.155345 15.958952 15.957734 15.958969 15.957989 15.954960 15.956915 15.958017 15.958282 21.397436 21.397444 20.481526 20.481504 20.495358 20.495390 20.495823 20.495835 13.061701 12.097488 12.100003 12.101634 1.264084 2.811257 3.182509 1.456133 1.463041 1.407834 1.395320 1.447958 1.348854 1.390814 1.199502 1.334223 0.974065 1.153373 1.079623 0.994036 1.078555 1.475957 1.435258 1.663489 1.476363 1.276064 1.255237 1.399887 1.340551 1.364929 1.734224 1.534726 2.045219 2.295501 2.396250 1.790745 2.786557 2.069608 1.317281 1.388802 1.252037 1.165466 1.197106 1.185187 1.113145 1.152445 1.131662 1.125292 1.147150 1.264383 1.254043 1.266048 1.244173 1.265292 1.228133 1.432853 1.268168 1.483324 1.209050 1.561096 1.404103 1.522385 1.586963 1.355388 1.256784 1.171216 1.661916 1.418537 1.525559 1.462729 1.836621 1.514389 1.647316 1.827562 2.050143 2.459197 2.555912 2.848832 2.313864 2.363146 2.390652 2.041594 2.072404 2.233275 2.049816 1.895119 1.674779 2.477403 2.243846 2.677261 2.521379 2.995573 2.584664 3.181372 3.072120 2.934459 3.501472 2.843906 3.031340 3.128965 3.106911 3.188442 3.051531 3.069690 3.154302 3.104535 2.803516 2.724624 2.712093 2.691718 2.625269 2.693576 2.686707 2.733135 2.794607 2.793835 2.871539 2.857972 2.895358 2.878178 9.765218 10.197350 9.878330 21.361797 16.520919 16.505116 16.516048 16.506703 16.662466 16.490750 34.733423 34.782219 57.420349 57.398005 57.414511 57.413897 57.412967 57.377019 57.376239 57.368473 369.817274 561.691128 561.795834 1.516835668071D+03 PT876.500S 2017-06-15T11:17:47.000+02:00 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 Cl Cl Si C C C C C C C C H H H H H H H H H H H H H H -0.254029 -0.254458 0.884904 -0.146985 -0.127669 -0.553198 -0.511667 -0.497279 -0.513655 -0.475399 -1.017385 0.265659 0.247058 0.286638 0.235583 0.241980 0.244099 0.228410 0.224013 0.238559 0.236803 0.214720 0.260191 0.277705 0.265402 0.00000 -9.91192 -9.91054 -9.90564 -9.90257 -9.90057 -9.89898 -9.16674 -9.16638 -6.98965 -6.98931 -6.98029 -6.97992 -6.97987 -6.97950 -5.14553 -3.55914 -3.55669 -3.55216 -0.80420 -0.75091 -0.72966 -0.68095 -0.66565 -0.65414 -0.63832 -0.55463 -0.51050 -0.48954 -0.47266 -0.44834 -0.43607 -0.41565 -0.39143 -0.38439 -0.36156 -0.34640 -0.34204 -0.33895 -0.32565 -0.31797 -0.31426 -0.30582 -0.30374 -0.29128 -0.28205 -0.27740 -0.27299 -0.26934 -0.26385 -0.24855 -0.04677 -0.01659 0.01794 0.06137 0.07630 0.08590 0.09645 0.10288 0.10467 0.11038 0.11679 0.12298 0.12702 0.14207 0.15023 0.16350 0.16694 0.16836 0.17512 0.18720 0.19461 0.20707 0.21779 0.24055 0.24950 0.26510 0.26946 0.27313 0.28153 0.28571 0.29567 0.30228 0.31670 0.33295 0.34853 0.37398 0.38274 0.40681 0.40955 0.42066 0.42871 0.43340 0.44605 0.44943 0.45466 0.46838 0.47834 0.50525 0.51980 0.52675 0.54997 0.59925 0.61857 0.65316 0.67261 0.70627 0.73309 0.74426 0.74823 0.76062 0.82086 0.82711 0.89063 0.91013 0.93023 0.95190 0.99270 1.01201 1.02384 1.03483 1.07890 1.08750 1.09236 1.10892 1.13098 1.14084 1.17880 1.20661 1.21672 1.23492 1.29661 1.34996 1.43285 1.46059 4.79665 4.81630 4.95768 5.52690 5.89850 5.90141 5.91657 5.92412 5.93515 5.95651 8.64999 8.73089 22.46523 22.57268 22.58050 22.60256 22.62242 22.65651 22.66413 22.67159 142.84708 217.51636 217.61180 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 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 -100.68742 -100.68706 -65.52755 -9.91887 -9.91733 -9.91192 -9.91054 -9.90564 -9.90257 -9.90057 -9.89898 -9.16674 -9.16638 -6.98965 -6.98931 -6.98029 -6.97992 -6.97987 -6.97950 -5.14553 -3.55914 -3.55669 -3.55216 -0.80420 -0.75091 -0.72966 -0.68095 -0.66565 -0.65414 -0.63832 -0.55463 -0.51050 -0.48954 -0.47266 -0.44834 -0.43607 -0.41565 -0.39143 -0.38439 -0.36156 -0.34640 -0.34204 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|13 H 1S|2S|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 0.74383 1.22404 0.97408 1.01240 1.06873 0.96558 1.79716 1.79446 1.79619 0.22817 0.22841 0.22829 0.84596 0.81089 0.83307 0.93150 0.88799 0.91929 0.74383 1.22404 0.97405 1.01244 1.06885 0.96456 1.79836 1.78912 1.80033 0.22815 0.22878 0.22801 0.86070 0.74255 0.88606 0.95113 0.81173 0.97834 0.74971 1.22031 0.89900 1.08178 0.86722 0.40632 1.97458 1.96742 1.97562 0.00960 0.01228 0.00924 0.44257 0.36426 0.45124 0.22878 0.19539 0.24377 1.17440 0.81408 0.72455 0.59013 0.85269 0.89119 0.84452 0.03864 0.16665 0.04393 1.17439 0.81413 0.72644 0.57018 0.86082 0.89007 0.84471 0.04522 0.14993 0.05226 1.17435 0.81414 0.70092 0.76032 0.86833 0.85136 0.90741 0.12351 0.12655 0.24355 1.17433 0.81415 0.72267 0.64393 0.90172 0.86155 0.88448 0.24154 0.12866 0.11727 1.17434 0.81419 0.72371 0.64081 0.85628 0.86379 0.91804 0.11339 0.14498 0.22535 1.17434 0.81419 0.72409 0.63691 0.86086 0.87735 0.90338 0.13575 0.15415 0.20908 1.17433 0.81425 0.72357 0.63341 0.89697 0.84570 0.90202 0.17826 0.09922 0.18419 1.17415 0.81440 0.70738 0.82136 0.93139 0.92288 0.90741 0.25387 0.22923 0.22507 0.51736 0.22287 0.51820 0.24290 0.51016 0.19530 0.51464 0.25401 0.51751 0.25286 0.51691 0.24203 0.51478 0.25644 0.51557 0.26619 0.51585 0.25051 0.51608 0.25322 0.51558 0.27579 0.50009 0.24436 0.49921 0.21708 0.49976 0.24090 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 Cl Cl Si C C C C C C C C H H H H H H H H H H H H H H -0.290035 -0.291040 0.900916 -0.140788 -0.128147 -0.570451 -0.490310 -0.474877 -0.490091 -0.451903 -0.987134 0.259771 0.238901 0.294540 0.231353 0.229636 0.241065 0.228781 0.218243 0.233647 0.230697 0.208635 0.255546 0.283705 0.259340 0.00000 -1.54646462e+00 3.44254118e-01 -8.84656751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9307 0.8750 -2.2486 4.6122 -98.8536 -93.8321 -87.6051 2.3147 -6.8861 -1.6780 -5.4234 -0.4018 5.8252 2.3147 -6.8861 -1.6780 -191.9228 15.4439 -20.2058 -69.4487 6.7312 -29.0902 -52.6585 1.3249 -11.7253 -6.2139 -2766.4682 -849.2818 -567.5003 28.7957 -93.4859 25.9421 -28.0806 -57.8294 -23.6851 -632.9614 -547.1557 -234.2938 -19.6911 -21.8501 -0.2750 0 -1522.1821978 8.925E-9 4.967E-5 -4.0321468,-0.2987381,4.330885,1.7208922,-5.1196621,-1.2475394 C01 [X(C8H14Cl2Si1)] -1.5464646 0.3442541 -0.8846568 @ -0.000069810 -0.000019472 -0.000077280 -0.000042054 0.000088532 -0.000005528 0.000147730 -0.000062031 0.000231004 0.000052666 -0.000020162 -0.000015315 -0.000010409 0.000006884 0.000000343 -0.000101428 -0.000044094 -0.000013208 -0.000028632 0.000002647 -0.000065350 -0.000022624 0.000041817 0.000034068 -0.000056732 -0.000029556 -0.000025120 0.000002507 0.000045409 0.000015511 0.000069338 -0.000000417 -0.000119395 0.000021556 -0.000026790 0.000023537 -0.000001823 0.000025237 -0.000011130 0.000020312 -0.000021154 0.000033191 -0.000017917 -0.000024042 -0.000006321 0.000030903 -0.000011890 -0.000013779 0.000034290 0.000009094 -0.000035987 0.000017091 0.000037033 0.000006886 0.000022300 0.000015053 0.000041027 -0.000016278 -0.000001654 0.000025472 -0.000030094 0.000029175 -0.000013599 -0.000006404 0.000033974 0.000022778 0.000034176 0.000034376 0.000017697 0.000021629 -0.000076676 -0.000039979 -0.000070295 -0.000031291 -0.000009522 195.07709999999992 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,1,2,3/E:(9,10)/rA:25ClClSiCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000086701 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.07709999999992 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,1,2,3/E:(9,10)/rA:25ClClSiCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8950.inp" -scrdir="/scratch/" chk=000086701-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086701 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 35 35 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000314 0.000122 0.092259 0.029163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.546143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.9679314630 162 356 162 55 55 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 25 25 25 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 0 195.07709999999992 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,1,2,3/E:(9,10)/rA:25ClClSiCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.558870 0.000000 2.208937 2.209005 0.000000 4.780521 3.795015 2.926984 0.000000 5.199674 5.626143 3.977450 2.285664 0.000000 3.318376 3.334935 1.901951 1.571990 2.455241 0.000000 5.328477 4.903426 3.564398 1.557189 1.556187 2.436721 0.000000 3.721805 4.792939 2.916200 2.469476 1.556942 1.583555 2.410264 0.000000 5.798575 4.957024 4.252916 1.559438 2.457147 2.519507 2.407555 3.007592 0.000000 6.019326 6.026409 4.790591 2.454710 1.559650 2.948786 2.418234 2.532433 1.575143 0.000000 3.294086 3.295491 1.888603 3.798822 4.505244 3.278744 3.765571 3.795725 5.317703 5.679639 0.000000 5.085923 3.258929 3.020015 1.102725 3.340924 2.263968 2.277370 3.459786 2.240328 3.447829 3.776258 0.000000 5.822025 6.592697 4.790008 3.338030 1.102316 3.451352 2.269453 2.236422 3.445030 2.246166 5.041892 4.347354 0.000000 3.387468 3.379129 2.445385 2.207678 3.163250 1.106283 3.364966 2.228821 2.618207 3.199346 4.143125 2.760165 4.173565 0.000000 6.416877 5.666246 4.567162 2.228595 2.235421 3.444125 1.104383 3.425423 2.662235 2.689330 4.614610 2.687760 2.688819 4.272940 0.000000 5.030153 4.763332 3.261744 2.246888 2.235062 2.736287 1.105026 2.679838 3.429802 3.432641 2.945070 2.707176 2.682491 3.811632 1.797205 0.000000 3.407864 4.997244 2.864353 3.208041 2.200693 2.255535 2.833314 1.107352 4.013595 3.499774 3.302784 4.070303 2.494944 3.029991 3.864643 2.667158 0.000000 3.856236 5.369056 3.590044 3.268486 2.228675 2.237444 3.391958 1.103423 3.407857 2.741929 4.697207 4.272810 2.724671 2.382266 4.323462 3.768857 1.776686 0.000000 5.713151 4.842094 4.403102 2.222708 3.254482 2.707231 3.385515 3.401791 1.104253 2.247693 5.774534 2.717169 4.259347 2.332538 3.751051 4.325395 4.469401 3.536093 0.000000 6.784297 5.514824 5.070102 2.201852 3.191810 3.492605 2.829161 4.011065 1.105462 2.227331 5.959774 2.501814 4.047964 3.633342 2.647154 3.864145 4.955105 4.472185 1.781833 0.000000 7.080362 6.950584 5.767034 3.223689 2.209530 3.980126 2.881136 3.497644 2.227576 1.104893 6.474683 4.095357 2.502903 4.278409 2.731385 3.908363 4.350938 3.721925 2.977578 2.374964 0.000000 6.011694 6.416905 5.147928 3.217945 2.218151 3.272981 3.379924 2.698857 2.243028 1.104732 6.248800 4.223941 2.741606 3.229190 3.775962 4.306335 3.703715 2.441605 2.426686 3.000835 1.782020 0.000000 3.487575 4.293415 2.505012 4.110650 4.222782 3.520588 3.713228 3.550376 5.536900 5.589680 1.104198 4.337316 4.537715 4.470477 4.576970 2.785247 2.795730 4.435533 6.087326 6.228345 6.332720 6.125357 0.000000 3.382530 3.423250 2.487820 4.796175 5.584004 4.183439 4.861452 4.762156 6.316526 6.741028 1.103225 4.656938 6.103515 4.915206 5.686415 4.029256 4.205640 5.574188 6.687776 6.955783 7.562682 7.262884 1.787803 0.000000 4.287909 3.444302 2.500825 3.596932 4.543573 3.554323 3.467162 4.184755 5.149793 5.642476 1.104161 3.369912 5.098464 4.482843 4.111915 2.607916 3.849732 5.198518 5.725118 5.605316 6.314365 6.371956 1.798520 1.789188 0.000000 C8H14Cl2Si 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 0 195.07709999999992 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,1,2,3/E:(9,10)/rA:25ClClSiCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0892411 0.4632269 0.4062121 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= 5671 NPrTT= 26376 LenC2= 5249 LenP2D= 16837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1521.88465637036 -1521.91344269613 -0.028786325776 -1522.16446828644 -0.251025590304 -1522.17208199529 -0.007613708848 -1522.18173692268 -0.009654927394 -1522.18180439823 -0.000067475553 -1522.18184825933 -0.000043861096 -1522.18217489283 -0.000326633501 -1522.18217530853 -0.000000415700 -1522.18217533254 -0.000000024007 -1522.18217542619 -0.000000093657 -1522.18217542713 -0.000000000940 -1522.18217542723 -0.000000000093 -1522.18217542725 -0.000000000028 -1522.18217543 14 1.516835848624e+03 -5.478121465205e+03 1.500135509690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338938. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.54D-15 1.28D-09 XBig12= 1.49D+02 3.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 1.74D+01 7.15D-01. 75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 5.53D-02 4.33D-02. 75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 2.72D-05 9.04D-04. 41 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 1.70D-09 6.70D-06. 3 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 1.39D-13 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.436 -0.848 120.826 -0.848 0.268 105.371 195.858 -1.407 219.863 -9.538 2.795 177.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1006.100S 2017-06-17T17:24:57.000+02:00 -100.68742 -100.68706 -65.52754 -9.91887 -9.91733 -9.91193 -9.91053 -9.90564 -9.90257 -9.90056 -9.89898 -9.16673 -9.16638 -6.98964 -6.98931 -6.98029 -6.97992 -6.97987 -6.97950 -5.14552 -3.55914 -3.55668 -3.55216 -0.80420 -0.75091 -0.72966 -0.68095 -0.66565 -0.65414 -0.63832 -0.55463 -0.51050 -0.48954 -0.47266 -0.44834 -0.43607 -0.41565 -0.39143 -0.38439 -0.36155 -0.34641 -0.34203 -0.33895 -0.32566 -0.31797 -0.31426 -0.30582 -0.30373 -0.29128 -0.28205 -0.27741 -0.27299 -0.26933 -0.26385 -0.24855 -0.04677 -0.01658 0.01795 0.06138 0.07631 0.08590 0.09645 0.10289 0.10467 0.11040 0.11679 0.12298 0.12702 0.14207 0.15023 0.16351 0.16694 0.16836 0.17513 0.18720 0.19462 0.20707 0.21779 0.24056 0.24950 0.26510 0.26946 0.27313 0.28154 0.28572 0.29566 0.30229 0.31670 0.33295 0.34853 0.37399 0.38275 0.40683 0.40956 0.42067 0.42871 0.43340 0.44606 0.44944 0.45466 0.46839 0.47836 0.50525 0.51981 0.52675 0.54999 0.59925 0.61857 0.65318 0.67263 0.70627 0.73310 0.74427 0.74824 0.76062 0.82085 0.82714 0.89064 0.91013 0.93022 0.95188 0.99271 1.01201 1.02384 1.03483 1.07890 1.08750 1.09236 1.10892 1.13097 1.14085 1.17881 1.20660 1.21672 1.23492 1.29661 1.34995 1.43284 1.46059 4.79665 4.81630 4.95769 5.52692 5.89851 5.90141 5.91657 5.92413 5.93515 5.95650 8.64999 8.73089 22.46523 22.57268 22.58050 22.60257 22.62242 22.65652 22.66413 22.67159 142.84709 217.51636 217.61180 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 Cl Cl Si C C C C C C C C H H H H H H H H H H H H H H -0.290049 -0.291067 0.900983 -0.140890 -0.128409 -0.570350 -0.490183 -0.474559 -0.490221 -0.451712 -0.987121 0.259786 0.238918 0.294497 0.231336 0.229617 0.240966 0.228701 0.218254 0.233663 0.230645 0.208635 0.255540 0.283693 0.259325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Si C C C C C C C C -0.290049 -0.291067 0.900983 0.118896 0.110509 -0.275853 -0.029230 -0.004892 -0.038304 -0.012431 -0.188562 0.00000 -1.58629550e+00 -1.65336634e-01 8.65738485e-01 1.34435560e+02 -8.47908328e-01 1.20826413e+02 -8.48431962e-01 2.67894496e-01 1.05370868e+02 -31.7641 -14.6801 0.0013 0.0029 0.0032 4.5927 17.3425 66.5311 77.1315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4139 66.3755 77.1098 119.9524 151.9211 162.1810 174.2546 184.4511 237.2758 248.0935 316.2182 380.7688 430.3404 452.4974 480.3394 568.3436 633.3316 732.6857 755.7113 780.8886 802.9410 835.5870 857.7436 867.4018 881.7385 910.2446 920.2438 925.4451 945.4732 960.9513 972.9208 1007.8462 1040.4953 1046.2550 1109.6990 1126.5876 1141.8355 1149.9466 1199.0058 1203.5031 1240.8744 1255.0842 1263.9933 1270.8784 1285.2971 1295.0424 1311.1523 1317.1895 1320.4565 1430.4555 1441.1523 1464.7792 1466.9990 1476.6453 1493.0355 2987.0073 2997.4024 2998.0120 3007.5382 3011.8833 3019.3742 3052.0812 3057.4446 3065.3609 3070.0140 3075.4489 3080.6693 3106.2508 3111.6656 3.7648 7.9031 3.2542 6.4753 3.3880 3.0586 3.4238 1.1911 3.1692 4.7213 3.3347 2.0459 3.1656 2.7249 9.7403 3.5115 3.9813 4.7905 4.1121 2.9621 1.5444 2.3923 1.5963 1.3818 2.0510 2.7957 1.7359 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