Gaussian 09 GINC-KIMIK2034 CBGUSER 000111102 EM64L-G09RevD.01 9-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 142.15729999999996 0 1 AuxInfo=1/0/N:6,7,8,9,5,10,3,4,2,1/E:(1,2,3,4)(7,8)/rA:29SNCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20660.inp" -scrdir="/scratch/" chk=000111102.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 000111102 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 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 29 3 4 5 6 7 11 8 9 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.8164 1.3411 1.4624 1.4625 1.4625 1.526 1.5254 1.0936 1.526 1.5255 1.0946 1.5236 1.0966 1.0902 1.0893 1.1046 1.0918 1.096 1.0971 1.0947 1.1038 1.0885 1.0909 1.096 1.097 1.0951 1.0912 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 5 5 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 29 4 5 5 6 7 11 7 11 11 8 9 12 9 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 28 27 28 28 96.5228 110.4535 110.4575 110.4584 110.2877 109.4473 111.1561 111.0546 110.3552 104.4073 110.2885 109.4379 111.8051 111.0511 109.6882 104.4462 109.8547 109.3016 117.3897 105.1796 108.8312 105.5363 119.6628 103.6181 115.8122 99.5909 114.1358 99.2012 111.6353 109.3667 113.9398 106.771 108.8153 105.9204 105.5893 120.4009 113.5977 100.0762 99.1156 114.0242 111.626 109.703 113.38 106.733 108.8388 106.2126 110.3408 103.8126 108.731 113.4975 111.4609 108.6447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 27 28 6 7 11 6 7 11 8 9 12 8 9 12 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 179.8602 -58.1996 57.3312 62.5019 -59.9585 -174.7664 -59.9971 177.5425 62.7346 -62.5033 175.0464 59.8247 59.9953 -62.4551 -177.6767 -60.0016 -174.9273 65.0004 177.5022 62.5765 -57.4958 42.5277 152.1159 -100.4302 164.0385 -86.3733 21.0806 -80.6721 28.9162 136.3701 -48.2347 -166.1687 75.5254 -170.2362 71.8298 -46.4761 70.8354 -47.0987 -165.4045 -154.3657 -42.3851 98.0947 -32.8685 79.1121 -140.4082 82.069 -165.9505 -25.4707 -47.5371 -165.6329 75.8179 -169.5309 72.3733 -46.176 72.3092 -45.7866 -164.3359 -179.9793 63.9919 -59.0663 -62.4561 -178.4849 58.4569 50.2345 -65.7943 171.1475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 5253 NPrTT= 25019 LenC2= 5045 LenP2D= 17241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00167 0.00239 0.00328 0.00438 0.00457 0.00500 0.00894 0.01173 0.01544 0.04080 0.04412 0.04709 0.04836 0.05124 0.05190 0.05318 0.05514 0.05583 0.05618 0.05632 0.05642 0.05648 0.05695 0.05783 0.05817 0.06120 0.06133 0.09328 0.11046 0.12819 0.13418 0.14988 0.15538 0.15948 0.15979 0.16008 0.16015 0.16025 0.16046 0.16091 0.16155 0.16188 0.16295 0.16993 0.17846 0.18880 0.19101 0.21459 0.22396 0.23136 0.24967 0.25640 0.26210 0.29453 0.29751 0.30090 0.30402 0.30725 0.32227 0.33251 0.33545 0.34042 0.34080 0.34116 0.34139 0.34165 0.34171 0.34271 0.34305 0.34383 0.34588 0.34734 0.34750 0.34908 0.34985 0.35280 0.36270 0.37340 0.40013 0.48662 RFO step: Lambda=-1.01419760D-07. 1 2 3 0.00281075 0.00000451 0.00000000 0.00000275 0.00000029 0.00000029 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 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 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 3.61392 2.61745 2.81394 2.81165 2.78383 2.94171 2.92340 2.09628 2.94522 2.92696 2.09259 2.91650 2.08791 2.10594 2.08947 2.09068 2.08944 2.08599 2.08973 2.09025 2.09061 2.09040 2.08487 2.08578 2.09081 2.09140 2.08342 2.08146 1.67861 2.07611 2.01179 2.05507 2.00134 1.95129 1.83352 1.93530 1.86814 1.86406 2.01006 1.92996 1.84764 1.92448 1.87195 1.87228 1.93162 1.92044 1.95680 1.89221 1.90429 1.85597 1.93886 1.92867 1.93902 1.88517 1.89126 1.87881 1.92352 1.92756 1.95047 1.90033 1.88745 1.87291 1.92179 1.94476 1.94643 1.87244 1.88900 1.88691 1.92523 1.93729 1.93682 1.89958 1.88562 1.87771 1.89250 1.89209 1.90596 1.93700 1.92244 1.91324 3.08364 -1.09505 0.98861 1.06973 -1.15235 3.11557 -1.51605 2.54505 0.52979 -1.63544 2.45184 0.42944 0.93673 -1.25918 3.00160 -1.50860 2.68367 0.62199 2.18181 0.09089 -1.97079 0.90345 2.99560 -1.20330 3.13366 -1.05737 1.02690 -1.12255 0.96960 3.05388 -0.92026 -3.02068 1.17893 3.10575 1.00533 -1.07825 1.07625 -1.02417 -3.10774 3.04206 -1.16561 0.94473 -1.04239 1.03312 -3.13973 0.99083 3.06634 -1.10651 -0.98722 -3.09416 1.10191 3.05278 0.94584 -1.14127 1.01976 -1.08718 3.10889 3.08251 1.00612 -1.11596 -1.09290 3.11390 0.99182 0.92145 -1.15494 3.00616 -0.00007 -0.00001 0.00005 0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00010 -0.00004 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00022 -0.00030 -0.00018 -0.00012 0.00007 -0.00001 0.00012 0.00011 -0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00008 0.00001 0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00006 0.00070 0.00055 0.00050 -0.00029 0.00027 0.00009 0.00001 0.00005 -0.00013 -0.00010 0.00025 0.00012 -0.00016 -0.00013 0.00003 0.00037 -0.00013 -0.00017 0.00032 -0.00037 -0.00002 -0.00025 0.00030 0.00002 0.00008 -0.00013 -0.00002 -0.00019 -0.00011 0.00010 0.00003 0.00022 -0.00004 0.00024 0.00007 -0.00006 -0.00002 -0.00008 -0.00016 0.00017 -0.00028 0.00002 -0.00005 0.00013 0.00002 0.00002 -0.00005 -0.00017 -0.00035 0.00047 0.00007 0.00457 0.00413 0.00409 0.00264 0.00263 0.00260 -0.00067 -0.00067 -0.00070 -0.00100 -0.00092 -0.00114 0.00240 0.00249 0.00226 -0.00175 -0.00230 -0.00209 -0.00508 -0.00563 -0.00542 -0.00091 -0.00078 -0.00060 -0.00078 -0.00065 -0.00046 -0.00089 -0.00076 -0.00058 0.00131 0.00147 0.00153 0.00147 0.00163 0.00169 0.00148 0.00164 0.00170 0.00048 0.00065 0.00045 0.00060 0.00077 0.00058 0.00048 0.00065 0.00045 -0.00059 -0.00046 -0.00031 -0.00053 -0.00039 -0.00024 -0.00031 -0.00018 -0.00002 0.00078 0.00103 0.00085 0.00105 0.00130 0.00112 0.00100 0.00126 0.00108 -0.00015 -0.00002 -0.00001 -0.00001 -0.00010 0.00004 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00002 0.00005 -0.00005 0.00001 0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00019 -0.00005 0.00005 0.00007 0.00008 -0.00019 0.00008 0.00005 -0.00013 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00029 -0.00006 -0.00001 -0.00014 -0.00009 0.00012 0.00000 0.00004 -0.00011 0.00002 -0.00007 0.00013 -0.00013 0.00007 -0.00004 0.00004 -0.00006 -0.00009 -0.00001 -0.00001 -0.00002 0.00004 0.00008 0.00008 0.00012 -0.00008 -0.00001 -0.00010 -0.00001 0.00010 0.00003 0.00008 -0.00003 -0.00010 -0.00007 -0.00056 -0.00052 -0.00054 0.00071 0.00047 0.00069 0.00035 0.00011 0.00033 0.00022 0.00021 0.00021 0.00055 0.00055 0.00054 -0.00039 -0.00057 -0.00061 -0.00079 -0.00097 -0.00101 -0.00049 -0.00055 -0.00062 -0.00025 -0.00031 -0.00038 -0.00033 -0.00039 -0.00046 -0.00011 -0.00005 0.00007 -0.00034 -0.00028 -0.00016 -0.00037 -0.00031 -0.00019 0.00018 0.00010 0.00019 0.00020 0.00012 0.00021 0.00019 0.00011 0.00020 -0.00057 -0.00068 -0.00069 -0.00056 -0.00067 -0.00068 -0.00056 -0.00067 -0.00068 0.00018 0.00009 0.00027 0.00053 0.00045 0.00063 0.00034 0.00026 0.00044 -0.00008 -0.00003 -0.00024 -0.00032 -0.00028 -0.00007 0.00012 -0.00002 0.00012 0.00007 -0.00007 0.00003 0.00006 -0.00010 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00005 0.00004 -0.00002 -0.00005 0.00089 0.00049 0.00055 -0.00022 0.00035 -0.00010 0.00010 0.00010 -0.00026 -0.00013 0.00027 0.00012 -0.00015 -0.00013 0.00002 0.00038 0.00016 -0.00023 0.00031 -0.00052 -0.00011 -0.00013 0.00030 0.00006 -0.00003 -0.00011 -0.00009 -0.00006 -0.00024 0.00016 -0.00002 0.00026 -0.00010 0.00015 0.00006 -0.00007 -0.00004 -0.00003 -0.00008 0.00024 -0.00016 -0.00006 -0.00006 0.00003 0.00000 0.00012 -0.00002 -0.00010 -0.00038 0.00037 0.00000 0.00401 0.00362 0.00356 0.00335 0.00310 0.00329 -0.00031 -0.00056 -0.00037 -0.00078 -0.00070 -0.00093 0.00295 0.00303 0.00281 -0.00215 -0.00287 -0.00270 -0.00587 -0.00660 -0.00643 -0.00140 -0.00133 -0.00122 -0.00103 -0.00096 -0.00084 -0.00123 -0.00115 -0.00104 0.00120 0.00142 0.00159 0.00114 0.00135 0.00153 0.00111 0.00133 0.00151 0.00066 0.00075 0.00064 0.00080 0.00088 0.00078 0.00067 0.00076 0.00065 -0.00116 -0.00114 -0.00100 -0.00108 -0.00107 -0.00093 -0.00086 -0.00085 -0.00071 0.00096 0.00113 0.00113 0.00158 0.00175 0.00175 0.00134 0.00152 0.00152 3.61384 2.61742 2.81371 2.81134 2.78355 2.94164 2.92353 2.09627 2.94534 2.92703 2.09252 2.91653 2.08797 2.10585 2.08950 2.09067 2.08947 2.08599 2.08973 2.09018 2.09061 2.09043 2.08488 2.08578 2.09079 2.09135 2.08346 2.08144 1.67856 2.07700 2.01228 2.05562 2.00112 1.95163 1.83342 1.93540 1.86824 1.86380 2.00993 1.93023 1.84776 1.92433 1.87183 1.87230 1.93200 1.92059 1.95657 1.89252 1.90377 1.85586 1.93873 1.92897 1.93908 1.88514 1.89115 1.87871 1.92345 1.92732 1.95063 1.90031 1.88771 1.87281 1.92194 1.94482 1.94636 1.87240 1.88897 1.88683 1.92547 1.93713 1.93676 1.89953 1.88565 1.87771 1.89262 1.89207 1.90587 1.93663 1.92281 1.91324 3.08765 -1.09143 0.99217 1.07308 -1.14925 3.11887 -1.51636 2.54449 0.52942 -1.63622 2.45113 0.42851 0.93968 -1.25615 3.00441 -1.51074 2.68080 0.61929 2.17594 0.08429 -1.97721 0.90205 2.99427 -1.20452 3.13263 -1.05833 1.02607 -1.12377 0.96845 3.05284 -0.91907 -3.01926 1.18052 3.10688 1.00669 -1.07671 1.07736 -1.02284 -3.10624 3.04273 -1.16486 0.94537 -1.04159 1.03400 -3.13894 0.99150 3.06710 -1.10585 -0.98838 -3.09531 1.10091 3.05170 0.94477 -1.14220 1.01890 -1.08803 3.10819 3.08347 1.00725 -1.11483 -1.09132 3.11565 0.99357 0.92279 -1.15343 3.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.008883 0.002810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.266708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 29 3 4 5 6 7 11 8 9 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.9124 1.3851 1.4891 1.4879 1.4731 1.5567 1.547 1.1093 1.5585 1.5489 1.1074 1.5433 1.1049 1.1144 1.1057 1.1063 1.1057 1.1039 1.1058 1.1061 1.1063 1.1062 1.1033 1.1037 1.1064 1.1067 1.1025 1.1015 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 5 5 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 29 4 5 5 6 7 11 7 11 11 8 9 12 9 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 28 27 28 28 96.1772 118.9524 115.2671 117.7471 114.6685 111.8006 105.0529 110.8844 107.0366 106.8026 115.168 110.5786 105.862 110.2647 107.255 107.2735 110.6738 110.033 112.1161 108.4158 109.1077 106.3394 111.0887 110.5045 111.0978 108.0122 108.3613 107.6477 110.2093 110.4409 111.7536 108.881 108.1431 107.3099 110.1106 111.4264 111.5222 107.283 108.2317 108.112 110.3073 110.9986 110.9715 108.838 108.0381 107.5846 108.4321 108.4089 109.2037 110.982 110.1479 109.6204 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 13 13 13 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 27 28 6 7 11 6 7 11 8 9 12 8 9 12 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 176.6797 -62.7418 56.6434 61.2909 -66.0248 178.5092 -86.8634 145.8209 30.3548 -93.7038 140.4798 24.605 53.6704 -72.1459 171.9793 -86.4362 153.7629 35.6375 125.0086 5.2078 -112.9177 51.7641 171.6355 -68.9442 179.5456 -60.5831 58.8373 -64.3173 55.554 174.9744 -52.7272 -173.0722 67.5477 177.9462 57.6013 -61.7789 61.6645 -58.6805 -178.0606 174.2974 -66.7844 54.129 -59.7247 59.1934 -179.8931 56.7703 175.6884 -63.3981 -56.5636 -177.2825 63.1347 174.9116 54.1928 -65.3901 58.4282 -62.2907 178.1265 176.6149 57.6465 -63.9398 -62.6185 178.4132 56.8269 52.795 -66.1733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.15729999999996 AuxInfo=1/0/N:6,7,8,9,5,10,3,4,2,1/E:(1,2,3,4)(7,8)/rA:29SNCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063166 0.000000 4.532733 1.462407 0.000000 5.147303 1.462476 2.402545 0.000000 2.746696 1.462478 2.402605 2.402674 0.000000 4.771335 2.452552 1.526032 2.894518 2.868508 0.000000 5.984305 2.439455 1.525413 2.851346 3.747301 2.515599 0.000000 5.385201 2.452579 2.894543 1.525983 2.868553 2.518000 3.522840 0.000000 5.367354 2.439425 3.745730 1.525479 2.877627 4.312071 4.202318 2.515560 0.000000 1.816361 2.444110 2.858837 3.749677 1.523574 3.483387 4.231389 4.278300 4.239683 0.000000 4.192043 2.118737 1.093616 3.362962 2.691837 2.164667 2.086390 3.909635 4.549023 2.514358 0.000000 6.103626 2.127467 2.678656 1.094562 3.370237 3.304013 2.489533 2.156880 2.087642 4.565824 3.663301 0.000000 2.883980 2.097971 3.351215 2.664545 1.096566 3.885764 4.532035 3.281715 2.503204 2.097300 3.663330 3.657547 0.000000 2.828681 2.189638 2.796395 2.741486 1.090246 2.646346 4.212851 2.585434 3.304879 2.140617 3.185455 3.773391 1.741130 0.000000 4.168426 2.734956 2.271721 3.158320 2.583152 1.089309 3.513137 2.496475 4.358513 3.238051 2.759212 3.841978 3.552547 1.982421 0.000000 5.011476 3.300922 2.083939 3.948350 3.610611 1.104640 2.904131 3.606596 5.366563 3.820706 2.229487 4.276093 4.691063 3.390060 1.675646 0.000000 5.811340 3.102945 2.229746 3.081327 3.734742 1.091808 2.623200 2.435660 4.554643 4.527978 3.024785 3.235168 4.654744 3.455979 1.830646 1.672714 0.000000 6.205965 2.628108 2.181954 3.088636 4.006773 3.473492 1.096003 4.132000 4.158085 4.393984 2.509673 2.598416 4.612983 4.695903 4.380154 3.886105 3.673522 0.000000 6.480806 3.375010 2.154187 3.903565 4.535278 2.849816 1.097125 4.384978 5.289011 4.771277 2.317760 3.548303 5.418125 4.925618 3.910564 2.822988 2.893464 1.760351 0.000000 6.671399 2.871800 2.209146 2.710994 4.211563 2.721442 1.094667 3.161351 4.083973 4.983319 3.033034 2.084496 4.918631 4.526042 3.704902 3.274926 2.402557 1.781406 1.749527 0.000000 6.093438 3.327110 3.955203 2.110078 3.645552 3.598232 4.440557 1.103837 2.496836 5.137383 4.977687 2.586955 3.782251 3.329981 3.488270 4.669931 3.383155 4.947003 5.340951 3.928890 0.000000 4.737721 2.745427 3.164103 2.279192 2.596440 2.496607 4.148361 1.088537 3.048420 3.935636 4.012839 3.130774 3.043264 1.929351 2.004405 3.490585 2.664182 4.818984 4.914126 3.973508 1.680422 0.000000 6.172931 3.060573 3.026167 2.202610 3.704687 2.388087 3.323728 1.090903 3.394549 4.974202 4.077455 2.374207 4.272332 3.401089 2.638209 3.361513 1.837800 4.098478 4.026589 2.724833 1.670351 1.828083 0.000000 5.404779 2.623033 3.990170 2.181886 3.120582 4.873952 4.342281 3.472467 1.095989 4.212340 4.618561 2.521120 2.609508 3.827775 5.008849 5.848568 5.229223 4.028158 5.420333 4.400141 3.576047 3.983136 4.296340 0.000000 6.427046 3.376700 4.533699 2.158440 3.927472 4.983371 4.740712 2.859109 1.096993 5.323792 5.430806 2.316308 3.564701 4.231302 5.082457 6.067129 5.010107 4.688052 5.824575 4.389968 2.456274 3.552016 3.561070 1.759799 0.000000 4.893736 2.866995 4.216992 2.202780 2.732905 4.571578 4.964532 2.710547 1.095120 4.114853 4.944194 3.028619 2.105234 2.952667 4.349971 5.615646 4.916068 5.024546 6.014148 4.909132 2.574190 2.863286 3.747684 1.782024 1.753145 0.000000 2.331598 2.777621 2.596966 4.143253 2.199499 3.077016 3.964860 4.515647 4.938940 1.091221 1.965399 4.845289 3.046713 2.560895 2.937478 3.112803 4.162864 4.278370 4.271566 4.799534 5.498954 4.171503 5.006447 4.988373 5.982238 4.923436 0.000000 2.403283 2.711165 3.240315 4.060373 2.177441 4.218693 4.359557 4.906300 4.377325 1.095057 2.776764 4.737740 2.433155 3.059805 4.168556 4.549256 5.218395 4.250069 4.910023 5.202766 5.724062 4.742351 5.609544 4.070709 5.461701 4.382330 1.775939 0.000000 1.341090 4.820998 5.059915 6.084619 3.723508 5.437120 6.418043 6.444427 6.398532 2.377209 4.443042 6.939367 3.961410 3.958051 4.978888 5.454485 6.522712 6.563087 6.751393 7.250678 7.243900 5.868872 7.142721 6.296406 7.486279 6.048459 2.525796 2.596755 0.000000 1.5091061 0.6592650 0.5590649 -9.91128 -9.87705 -9.87219 -9.86988 -9.86829 -7.67079 -5.69404 -5.68890 -5.67883 -0.85857 -0.73792 -0.71328 -0.68299 -0.63510 -0.61878 -0.60704 -0.55235 -0.53527 -0.48282 -0.44734 -0.43175 -0.43051 -0.40280 -0.38762 -0.38003 -0.36525 -0.35554 -0.34638 -0.33448 -0.32581 -0.31674 -0.31323 -0.30738 -0.29729 -0.29564 -0.28249 -0.27799 -0.25134 -0.19234 -0.16016 0.01783 0.04628 0.06598 0.08561 0.08756 0.09954 0.11428 0.12132 0.13238 0.13428 0.13824 0.14570 0.15797 0.16425 0.17126 0.17454 0.17633 0.18713 0.19326 0.19914 0.20702 0.21798 0.22219 0.22832 0.23300 0.25279 0.25962 0.27768 0.28488 0.30276 0.30572 0.32792 0.33827 0.35038 0.35424 0.36139 0.37003 0.39128 0.40028 0.41866 0.42294 0.42874 0.44538 0.46784 0.47402 0.48758 0.49702 0.50785 0.51389 0.52938 0.56791 0.57786 0.58433 0.62404 0.64020 0.71033 0.77992 0.79650 0.81916 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0.12316 0.00135 0.11865 0.40390 -0.23063 -0.01947 0.00684 -0.00465 -0.01084 -0.02612 -0.01628 -0.02449 -0.00648 -0.00670 -0.04695 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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0.75698 0.78460 0.35003 0.75717 0.82297 1.15939 0.83080 0.83437 0.75811 0.90237 0.91679 1.21055 0.03117 0.03084 0.37851 1.17431 0.81409 0.73652 0.51610 0.91647 0.82582 0.87219 0.06299 0.06316 0.05221 1.17431 0.81409 0.73672 0.51218 0.87812 0.86452 0.87180 0.07892 0.02752 0.05738 1.17424 0.81416 0.73001 0.60288 0.81322 0.92690 0.92871 0.01141 0.14886 0.16982 1.17420 0.81418 0.72542 0.67967 0.92551 0.91911 0.88547 0.25786 0.25959 0.12869 1.17421 0.81425 0.72550 0.70253 0.88690 0.92055 0.91961 0.16231 0.24420 0.23065 1.17419 0.81419 0.72515 0.68242 0.92167 0.92813 0.88370 0.27295 0.23673 0.13470 1.17422 0.81425 0.72582 0.69715 0.92150 0.87770 0.92667 0.24984 0.14865 0.25245 1.17424 0.81415 0.71379 0.80832 0.82041 0.93057 0.93218 0.10931 0.23876 0.27659 0.52686 0.23845 0.52539 0.23065 0.51950 0.22535 0.52264 0.28557 0.51814 0.23440 0.51658 0.25328 0.51753 0.25569 0.51178 0.24572 0.51480 0.26492 0.51756 0.26622 0.51605 0.24486 0.51850 0.23898 0.51962 0.25645 0.51257 0.24776 0.51543 0.26557 0.51698 0.25741 0.52049 0.19991 0.51293 0.20503 0.51555 0.38609 1.3881 -1.3387 -0.1921 1.9380 -74.1114 -71.5648 -75.2039 5.0803 3.9463 1.2185 -0.4847 2.0619 -1.5772 5.0803 3.9463 1.2185 82.8546 -4.5156 -13.7887 25.0587 -21.4111 -20.2424 26.3973 0.2734 -6.4688 -3.8371 -1875.7233 -791.8841 -393.6206 101.4104 70.6734 9.3891 4.9244 13.7303 0.8601 -458.0496 -400.7771 -202.0772 6.2397 3.4049 -1.3031 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 0 142.15729999999996 AuxInfo=1/0/N:6,7,8,9,5,10,3,4,2,1/E:(1,2,3,4)(7,8)/rA:29SNCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.159633 0.000000 4.898285 1.489074 0.000000 5.220801 1.487863 2.564387 0.000000 2.811693 1.473140 2.502023 2.534713 0.000000 5.795312 2.564285 1.556689 3.178180 3.350996 0.000000 6.021584 2.514269 1.546998 3.160403 3.775300 2.556060 0.000000 5.691253 2.571988 3.488621 1.558544 3.091331 3.463310 4.371748 0.000000 5.334039 2.496558 3.780866 1.548879 3.167237 4.670351 4.097366 2.549568 0.000000 1.912403 2.481412 3.270824 3.653566 1.543346 4.455691 4.219157 4.507209 3.831326 0.000000 4.331079 2.075067 1.109306 3.445001 2.499610 2.160025 2.148469 4.331567 4.496079 2.869021 0.000000 6.143694 2.083411 2.572064 1.107351 3.423024 3.054981 2.683593 2.163133 2.154953 4.448982 3.619341 0.000000 2.979333 2.122740 3.403637 2.561758 1.104876 4.070625 4.619542 2.750436 2.894666 2.163343 3.570675 3.627354 0.000000 2.899017 2.155971 2.647967 3.246980 1.114417 3.068216 4.130625 3.454852 4.148594 2.179417 2.439947 4.034180 1.776364 0.000000 5.387740 2.793442 2.210089 3.434682 3.112672 1.105701 3.523575 3.339271 4.915379 4.355584 2.537147 3.611612 3.708969 2.531475 0.000000 6.423822 3.501770 2.203133 4.219204 4.230964 1.106340 2.814271 4.553592 5.676164 5.143827 2.470788 3.969091 5.052680 3.834462 1.789717 0.000000 6.584150 2.920432 2.210194 2.993981 3.931128 1.105686 2.809095 3.094677 4.513955 5.162846 3.092879 2.612265 4.452814 3.811700 1.793139 1.785561 0.000000 5.781902 2.721563 2.188957 3.431989 3.852781 3.516579 1.103858 4.853251 3.975972 3.920024 2.492901 3.097157 4.687474 4.406216 4.370412 3.814970 3.831605 0.000000 6.659748 3.465667 2.193398 4.193089 4.591832 2.786551 1.105840 5.272706 5.200126 4.960917 2.477380 3.662114 5.519939 4.753616 3.809324 2.589973 3.125248 1.797616 0.000000 6.771576 2.860397 2.210216 2.954178 4.292770 2.840273 1.106115 4.097573 3.868568 4.934858 3.090535 2.137009 4.953096 4.724701 3.851902 3.206762 2.643453 1.789526 1.781646 0.000000 6.678152 3.505725 4.375269 2.199693 4.135292 4.286711 5.017025 1.106302 2.792134 5.478589 5.306659 2.476805 3.703120 4.557531 4.262194 5.330288 3.687099 5.487880 5.921355 4.522808 0.000000 5.135244 2.918315 4.042484 2.216379 2.893086 4.105040 5.114863 1.106194 2.807950 4.270082 4.686646 3.098332 2.208656 3.221377 3.735424 5.199565 3.948691 5.486107 6.032731 5.000232 1.781775 0.000000 5.981972 2.826032 3.308654 2.215373 3.347129 2.808631 4.311866 1.103264 3.520785 4.861734 4.137742 2.540045 3.231272 3.375431 2.558215 3.838610 2.378537 5.003599 5.041925 4.079877 1.790200 1.788758 0.000000 5.467439 2.729353 3.824558 2.191781 3.520960 4.969107 3.799678 3.511939 1.103745 3.807503 4.450537 2.480817 3.499578 4.570767 5.382335 5.862007 4.896495 3.411354 4.889353 3.630183 3.781420 3.842785 4.373094 0.000000 6.337542 3.460371 4.643886 2.202577 4.171764 5.341048 4.836627 2.759262 1.106408 4.917981 5.466321 2.518160 3.766420 5.085428 5.597531 6.355084 4.977474 4.784621 5.917247 4.384838 2.543711 3.085343 3.788312 1.797504 0.000000 4.647181 2.792485 4.246727 2.202468 2.910695 5.156804 4.817597 2.849801 1.106719 3.434346 4.770748 3.088761 2.348855 3.920519 5.199091 6.191977 5.151756 4.633042 5.907953 4.770502 3.217888 2.660671 3.856624 1.788735 1.785729 0.000000 2.490873 2.735616 3.019041 4.108703 2.194533 4.293007 3.792332 5.109671 4.454925 1.102498 2.334516 4.695206 3.089836 2.568299 4.344367 4.774977 5.121333 3.432391 4.352542 4.683367 6.099984 5.050683 5.321013 4.250928 5.560856 4.270188 0.000000 2.501246 2.772019 3.776989 3.639620 2.183163 5.101665 4.438372 4.661218 3.373678 1.101461 3.573103 4.422421 2.478492 3.093344 5.131536 5.850141 5.660473 3.933641 5.293994 5.026940 5.494053 4.439132 5.227755 3.171912 4.430769 2.911391 1.801180 0.000000 1.385095 4.957203 5.617853 6.055613 3.816456 6.717294 6.493443 6.757864 5.961187 2.479079 4.956022 6.902132 4.076002 4.069054 6.462951 7.261948 7.533311 6.040317 7.084905 7.308410 7.705784 6.275444 7.125593 5.860192 6.983746 5.293313 2.734459 2.697703 0.000000 1.2848654 0.5997925 0.5089082 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25019 LenC2= 5019 LenP2D= 16892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.53D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -768.077925012542 -768.152649493771 -0.074724481229 -768.361013396504 -0.208363902733 -768.363551880185 -0.002538483680 -768.369137447414 -0.005585567229 -768.369230362396 -0.000092914983 -768.369242616535 -0.000012254139 -768.369202892704 0.000039723831 -768.369203020900 -0.000000128196 -768.369203082440 -0.000000061541 -768.369203124379 -0.000000041939 -768.369203125561 -0.000000001182 -768.369203125640 -0.000000000079 -768.369203125642 -0.000000000002 -768.369203125636 0.000000000007 -768.369203126 15 7.662845854861e+02 -3.187200593009e+03 9.618068454255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46129823e-01 -5.26666747e-01 -7.55861262e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018388228 0.029485008 0.024605170 -0.011419848 -0.000712410 -0.015066460 0.019018358 0.005165218 -0.000813055 -0.009999013 0.015087101 0.002227578 -0.023463904 0.005856113 -0.025557284 -0.010629169 -0.073745743 0.014096341 0.005946874 -0.013889660 -0.002537853 0.047172322 0.048652274 0.020998435 0.004554925 0.012664984 -0.002364405 0.005146453 -0.014105057 -0.009425008 -0.008577951 0.002222425 -0.001325476 0.001538064 -0.008591866 -0.002721579 0.001995192 0.005864106 -0.001641151 0.002310349 -0.002896863 0.014421874 0.001306796 0.010419953 -0.000885857 -0.003696650 -0.011743341 0.001484769 0.002001829 0.009676096 0.001193567 -0.001756332 0.003685885 -0.004731144 0.001028387 -0.006853628 0.000573552 0.004230209 0.003904591 0.002594965 0.003839632 0.011300186 -0.000031022 -0.005859072 -0.008283108 -0.003104153 -0.004766417 -0.008095440 0.003310567 -0.003037629 -0.002067655 -0.005034669 0.005341582 0.003193252 0.001598730 -0.004877519 0.002134075 0.002830374 0.008269458 -0.006154251 -0.000563239 0.005108442 0.001274888 -0.004930614 -0.012337139 -0.013447134 -0.009202954 0.073745743 0.014229001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.431074141791 -768.431089059577 -0.000014917786 -768.431089078463 -0.000000018886 -768.431089139483 -0.000000061020 -768.431089146506 -0.000000007023 -768.431089146812 -0.000000000306 -768.431089146818 -0.000000000006 -768.431089146821 -0.000000000003 -768.431089147 8 7.652676945848e+02 -3.127380177980e+03 9.325648803383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -88.068046 -13.978390 -9.928946 -9.927394 -9.922048 -9.918479 -9.881045 -9.880395 -9.879086 -9.877596 -7.669876 -5.693210 -5.688654 -5.678241 -0.831823 -0.716365 -0.707713 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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 H 1S 2S 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74102 1.22740 0.97676 1.01025 1.06644 0.89665 1.78959 1.81192 1.79474 0.21274 0.20990 0.21156 0.58185 0.86036 0.65336 0.40814 1.02266 0.58358 1.15923 0.83115 0.81125 0.72971 0.89909 0.90185 1.24970 0.05701 0.04612 0.44294 1.17442 0.81416 0.73557 0.53688 0.91314 0.78555 0.86766 0.11221 0.05680 0.04913 1.17441 0.81419 0.73457 0.53830 0.85763 0.84231 0.86940 0.13071 0.02890 0.04286 1.17432 0.81426 0.73167 0.61671 0.79797 0.95034 0.88473 0.02032 0.19514 0.12218 1.17427 0.81431 0.72636 0.68319 0.90662 0.91146 0.88213 0.21683 0.21767 0.15753 1.17427 0.81429 0.72659 0.68573 0.90026 0.91275 0.88909 0.19182 0.21342 0.17721 1.17427 0.81429 0.72511 0.69647 0.91349 0.91468 0.87391 0.21624 0.22182 0.14778 1.17428 0.81427 0.72686 0.69013 0.91251 0.88597 0.90022 0.21776 0.16471 0.20225 1.17443 0.81410 0.72301 0.78150 0.76280 0.94608 0.89928 0.10175 0.31181 0.18255 0.51991 0.28080 0.52033 0.28182 0.51560 0.26271 0.51310 0.26937 0.51120 0.27114 0.50971 0.27911 0.51164 0.27909 0.50979 0.26163 0.51012 0.28159 0.51179 0.28609 0.50988 0.27750 0.51142 0.28298 0.51366 0.24919 0.51037 0.26245 0.51012 0.28739 0.51136 0.27892 0.51237 0.23082 0.51099 0.21906 0.49482 0.40655 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 S N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.058931 -0.128045 -0.045543 -0.033278 -0.307648 -0.690363 -0.685433 -0.698064 -0.688974 -0.697308 0.199285 0.197853 0.221687 0.217522 0.217664 0.211178 0.209267 0.228576 0.208296 0.202121 0.212629 0.205603 0.237142 0.227176 0.202485 0.209718 0.256805 0.269951 0.098629 0.00000 6.87514175e-01 -2.07689694e-01 -3.18524761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7475 -0.5279 -0.8096 1.9970 -77.5078 -72.2744 -72.8246 1.5292 5.7101 0.2546 -3.3055 1.9279 1.3776 1.5292 5.7101 0.2546 101.5444 -5.9921 -20.5531 33.7688 -1.3295 -31.7770 20.1071 0.3585 -6.0428 0.0567 -2062.3353 -897.5176 -482.2713 93.5954 56.6103 78.0482 -1.6032 -58.3279 -10.3849 -517.3838 -411.1059 -239.6068 -2.5991 -18.5731 24.2668 0 -768.4310891 5.794E-9 2.621E-5 -2.4575934,1.4333476,1.0242457,1.1368967,4.2452952,0.1893173 C01 [X(C8H19N1S1)] 0.6875142 -0.2076897 -0.3185248 @ 0.000053730 -0.000000648 -0.000051729 -0.000010133 0.000014848 0.000077645 -0.000016369 -0.000042952 0.000040583 0.000008313 0.000009786 -0.000066590 0.000049187 -0.000016513 -0.000063674 -0.000028675 -0.000007797 -0.000065975 0.000040718 0.000039031 -0.000039534 0.000030175 0.000018273 0.000013008 0.000001717 -0.000020517 0.000018559 -0.000065921 0.000059504 0.000053359 0.000013831 0.000002234 -0.000025481 -0.000020994 0.000011995 0.000017265 0.000008380 0.000000480 0.000010287 -0.000035289 -0.000007236 -0.000008913 -0.000012136 -0.000000324 0.000009535 -0.000011700 0.000009905 0.000019593 0.000006164 -0.000026466 0.000015526 -0.000008193 -0.000005990 0.000009857 -0.000005265 -0.000004925 0.000012841 -0.000011880 -0.000035325 0.000011599 -0.000007103 -0.000007994 0.000021539 -0.000004119 -0.000000041 0.000008597 -0.000008648 0.000017737 0.000002828 0.000010550 0.000020339 0.000000439 0.000001867 -0.000003936 0.000014163 0.000009493 -0.000010812 -0.000011129 0.000006390 -0.000009046 -0.000005343 -0.000004914 -0.000009633 -0.000014062 0.000010825 0.000006021 -0.000004794 142.15729999999996 AuxInfo=1/0/N:6,7,8,9,5,10,3,4,2,1/E:(1,2,3,4)(7,8)/rA:29SNCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000111102 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H19NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:6,7,8,9,5,10,3,4,2,1/E:(1,2,3,4)(7,8)/rA:29SNCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3132.inp" -scrdir="/scratch/" chk=000111102-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 000111102 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 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000183 0.000052 0.052569 0.016119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.299589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.1165195039 146 328 146 45 45 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 29 29 29 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 0 142.15729999999996 AuxInfo=1/0/N:6,7,8,9,5,10,3,4,2,1/E:(1,2,3,4)(7,8)/rA:29SNCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.159633 0.000000 4.898285 1.489074 0.000000 5.220801 1.487862 2.564387 0.000000 2.811693 1.473140 2.502024 2.534714 0.000000 5.795313 2.564286 1.556689 3.178180 3.350997 0.000000 6.021584 2.514269 1.546998 3.160404 3.775300 2.556060 0.000000 5.691253 2.571988 3.488621 1.558543 3.091331 3.463311 4.371748 0.000000 5.334039 2.496557 3.780865 1.548878 3.167236 4.670351 4.097366 2.549567 0.000000 1.912402 2.481413 3.270824 3.653567 1.543346 4.455692 4.219157 4.507209 3.831326 0.000000 4.331080 2.075067 1.109306 3.445001 2.499611 2.160025 2.148469 4.331566 4.496078 2.869022 0.000000 6.143694 2.083411 2.572063 1.107351 3.423024 3.054981 2.683593 2.163133 2.154953 4.448982 3.619340 0.000000 2.979333 2.122740 3.403636 2.561759 1.104876 4.070626 4.619542 2.750437 2.894666 2.163342 3.570675 3.627354 0.000000 2.899018 2.155971 2.647967 3.246980 1.114417 3.068217 4.130625 3.454852 4.148593 2.179417 2.439946 4.034179 1.776363 0.000000 5.387740 2.793443 2.210090 3.434682 3.112672 1.105702 3.523576 3.339271 4.915379 4.355585 2.537147 3.611612 3.708969 2.531475 0.000000 6.423823 3.501770 2.203134 4.219204 4.230964 1.106339 2.814271 4.553592 5.676163 5.143827 2.470788 3.969091 5.052679 3.834462 1.789717 0.000000 6.584150 2.920431 2.210194 2.993981 3.931128 1.105686 2.809096 3.094676 4.513955 5.162846 3.092879 2.612265 4.452814 3.811699 1.793139 1.785561 0.000000 5.781902 2.721564 2.188957 3.431989 3.852781 3.516579 1.103857 4.853250 3.975972 3.920024 2.492901 3.097157 4.687474 4.406216 4.370412 3.814970 3.831605 0.000000 6.659748 3.465668 2.193399 4.193090 4.591833 2.786550 1.105840 5.272706 5.200126 4.960918 2.477380 3.662115 5.519939 4.753616 3.809324 2.589973 3.125248 1.797617 0.000000 6.771577 2.860397 2.210216 2.954179 4.292771 2.840272 1.106115 4.097573 3.868568 4.934859 3.090535 2.137009 4.953096 4.724700 3.851902 3.206762 2.643453 1.789526 1.781647 0.000000 6.678152 3.505724 4.375268 2.199693 4.135292 4.286711 5.017025 1.106302 2.792134 5.478590 5.306659 2.476805 3.703121 4.557531 4.262194 5.330287 3.687098 5.487880 5.921356 4.522808 0.000000 5.135244 2.918314 4.042484 2.216378 2.893086 4.105040 5.114863 1.106194 2.807950 4.270081 4.686646 3.098331 2.208656 3.221376 3.735424 5.199564 3.948691 5.486107 6.032731 5.000232 1.781775 0.000000 5.981973 2.826032 3.308654 2.215373 3.347129 2.808631 4.311866 1.103264 3.520786 4.861734 4.137742 2.540045 3.231272 3.375431 2.558215 3.838610 2.378537 5.003599 5.041925 4.079877 1.790200 1.788759 0.000000 5.467439 2.729353 3.824557 2.191781 3.520959 4.969107 3.799677 3.511939 1.103745 3.807503 4.450537 2.480817 3.499578 4.570766 5.382335 5.862007 4.896495 3.411353 4.889354 3.630183 3.781420 3.842785 4.373095 0.000000 6.337542 3.460370 4.643886 2.202577 4.171764 5.341048 4.836627 2.759261 1.106408 4.917981 5.466321 2.518160 3.766421 5.085427 5.597531 6.355083 4.977474 4.784621 5.917248 4.384838 2.543711 3.085343 3.788312 1.797505 0.000000 4.647181 2.792484 4.246726 2.202468 2.910695 5.156804 4.817597 2.849801 1.106719 3.434345 4.770748 3.088761 2.348855 3.920518 5.199091 6.191976 5.151755 4.633042 5.907953 4.770502 3.217889 2.660670 3.856624 1.788735 1.785730 0.000000 2.490873 2.735616 3.019041 4.108703 2.194532 4.293007 3.792332 5.109670 4.454925 1.102498 2.334516 4.695205 3.089835 2.568299 4.344367 4.774977 5.121333 3.432392 4.352542 4.683368 6.099983 5.050682 5.321013 4.250928 5.560856 4.270188 0.000000 2.501246 2.772018 3.776989 3.639619 2.183163 5.101665 4.438371 4.661218 3.373677 1.101461 3.573102 4.422421 2.478491 3.093343 5.131536 5.850140 5.660472 3.933641 5.293994 5.026940 5.494053 4.439131 5.227755 3.171911 4.430769 2.911391 1.801181 0.000000 1.385095 4.957204 5.617853 6.055614 3.816456 6.717294 6.493443 6.757864 5.961186 2.479079 4.956022 6.902132 4.076002 4.069054 6.462951 7.261948 7.533311 6.040317 7.084905 7.308411 7.705784 6.275444 7.125593 5.860192 6.983747 5.293313 2.734459 2.697704 0.000000 C8H19NS 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 0 142.15729999999996 AuxInfo=1/0/N:6,7,8,9,5,10,3,4,2,1/E:(1,2,3,4)(7,8)/rA:29SNCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2848655 0.5997924 0.5089081 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= 5253 NPrTT= 25019 LenC2= 5019 LenP2D= 16892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.53D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -768.155882138084 -768.229101747776 -0.073219609692 -768.418134602224 -0.189032854448 -768.422245827639 -0.004111225414 -768.430841219690 -0.008595392051 -768.430939736116 -0.000098516426 -768.430953323054 -0.000013586938 -768.430954214889 -0.000000891835 -768.431084777520 -0.000130562631 -768.431085009282 -0.000000231762 -768.431085007281 0.000000002001 -768.431085023683 -0.000000016402 -768.431085024209 -0.000000000526 -768.431085024269 -0.000000000060 -768.431085024262 0.000000000007 -768.431085024 15 7.652678727877e+02 -3.127380724634e+03 9.325652473179e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 2818572288 MDV= 2760904895 LenX= 2760904895 LenY= 2760883138 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.05D-15 1.11D-09 XBig12= 1.36D+02 4.23D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.05D-15 1.11D-09 XBig12= 7.80D+00 7.13D-01. 87 vectors produced by pass 2 Test12= 5.05D-15 1.11D-09 XBig12= 3.69D-02 4.97D-02. 87 vectors produced by pass 3 Test12= 5.05D-15 1.11D-09 XBig12= 1.43D-05 5.23D-04. 35 vectors produced by pass 4 Test12= 5.05D-15 1.11D-09 XBig12= 5.81D-10 2.21D-06. 3 vectors produced by pass 5 Test12= 5.05D-15 1.11D-09 XBig12= 2.47D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.304 -0.288 104.312 0.115 -1.509 100.730 202.719 -1.376 157.100 -6.271 -4.470 163.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT839.500S Wed Aug 9 17:02:31 2017 -88.06804 -13.97834 -9.92894 -9.92739 -9.92204 -9.91847 -9.88105 -9.88040 -9.87908 -9.87760 -7.66987 -5.69321 -5.68865 -5.67824 -0.83181 -0.71636 -0.70771 -0.67053 -0.61739 -0.61227 -0.60819 -0.54273 -0.54076 -0.48005 -0.43810 -0.42757 -0.39626 -0.38548 -0.38042 -0.37603 -0.36300 -0.35363 -0.34362 -0.33417 -0.33126 -0.32447 -0.32349 -0.30341 -0.30113 -0.29182 -0.28390 -0.27941 -0.27446 -0.19225 -0.15106 0.00847 0.02506 0.07387 0.09049 0.09324 0.10303 0.11089 0.11916 0.12110 0.12509 0.13057 0.13672 0.14074 0.15539 0.16613 0.17207 0.17583 0.17893 0.17946 0.18373 0.19248 0.19813 0.20093 0.21641 0.22540 0.23064 0.23766 0.24792 0.26204 0.27271 0.28916 0.29690 0.31220 0.32546 0.33197 0.33642 0.33772 0.35480 0.36478 0.38548 0.39332 0.40819 0.41889 0.43496 0.44792 0.45419 0.47352 0.49134 0.50464 0.52821 0.53668 0.54848 0.57688 0.59266 0.63344 0.67020 0.76265 0.79232 0.81061 0.83215 0.90289 0.90580 0.91825 0.92624 0.95956 0.97072 0.98472 1.00860 1.02140 1.03313 1.07444 1.08766 1.09550 1.11614 1.12742 1.14208 1.15151 1.16700 1.17401 1.20916 1.22016 1.25038 1.27501 1.32054 1.41780 1.44324 1.47154 5.12263 5.14806 5.19892 7.31135 22.47353 22.53229 22.54424 22.62825 22.63722 22.65155 22.65778 22.67325 31.54863 191.53405 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 S N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.058854 -0.127970 -0.045724 -0.033298 -0.307685 -0.690248 -0.685341 -0.698046 -0.689022 -0.697371 0.199293 0.197881 0.221687 0.217498 0.217645 0.211169 0.209238 0.228551 0.208294 0.202123 0.212628 0.205586 0.237131 0.227195 0.202505 0.209746 0.256817 0.269946 0.098625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C C C C 0.039772 -0.127970 0.153569 0.164583 0.131500 -0.052196 -0.046373 -0.042702 -0.049575 -0.170608 0.00000 -6.79734594e-01 -1.44273899e-01 3.66607947e-01 1.34304065e+02 -2.88066079e-01 1.04311825e+02 1.15244302e-01 -1.50891041e+00 1.00729553e+02 -14.5705 -5.4320 0.0016 0.0018 0.0023 11.5823 46.6225 60.7256 71.3571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9672 60.3556 71.1902 91.7052 123.2018 163.8028 175.8410 194.5406 208.8779 235.3199 243.8199 268.0012 273.2402 285.3095 324.4219 370.6609 389.9557 477.1692 507.7634 555.0767 662.7873 709.2633 766.7948 800.2716 834.2763 877.2512 902.5788 904.6525 923.1143 928.9628 959.7354 1021.4821 1046.2482 1077.0891 1116.4510 1119.0042 1128.5652 1155.5385 1162.9742 1210.6298 1229.4555 1247.3611 1294.3385 1300.0498 1304.8875 1354.7141 1367.3237 1369.8439 1374.4035 1381.0477 1389.7115 1393.5490 1445.7756 1458.4904 1461.6197 1464.8155 1470.3694 1474.4166 1478.7442 1481.5069 1486.8382 1488.7509 2448.7838 2912.3783 2972.0559 2972.6733 2976.3238 2979.7641 2980.4340 3002.7847 3029.7989 3045.0011 3061.4687 3065.0321 3071.3579 3071.9873 3077.1154 3087.3621 3089.8779 3095.3000 3111.3487 3.5509 2.8838 2.8079 2.1856 2.6707 1.0766 3.4696 1.1543 1.1203 1.8079 1.2729 1.7087 1.4907 2.4930 2.6268 2.5836 2.1897 2.9164 2.9911 2.4766 3.8970 2.7735 1.1620 1.2830 2.3442 2.3636 1.2723 1.3488 1.3350 1.3066 1.6244 1.4410 2.1713 2.8744 2.2145 1.6574 2.0156 2.0516 1.9739 2.5837 1.5662 1.4519 1.1884 1.3515 1.3459 1.2995 1.3333 1.2155 1.2166 1.2789 1.2194 1.2445 1.0818 1.0527 1.0495 1.0616 1.0557 1.0563 1.0484 1.0575 1.0512 1.0541 1.0386 1.0699 1.0353 1.0361 1.0819 1.0363 1.0376 1.0838 1.0580 1.0884 1.0992 1.0995 1.0988 1.0987 1.0994 1.0998 1.1000 1.0984 1.1099 0.0042 0.0062 0.0084 0.0108 0.0239 0.0170 0.0632 0.0257 0.0288 0.0590 0.0446 0.0723 0.0656 0.1196 0.1629 0.2091 0.1962 0.3912 0.4544 0.4496 1.0086 0.8220 0.4026 0.4841 0.9613 1.0717 0.6107 0.6504 0.6702 0.6643 0.8815 0.8859 1.4004 1.9647 1.6263 1.2228 1.5125 1.6140 1.5730 2.2311 1.3948 1.3310 1.1730 1.3458 1.3502 1.4051 1.4687 1.3438 1.3540 1.4372 1.3876 1.4240 1.3323 1.3193 1.3210 1.3421 1.3448 1.3529 1.3507 1.3676 1.3692 1.3765 3.6694 5.3465 5.3879 5.3945 5.6467 5.4210 5.4306 5.7577 5.7220 5.9457 6.0697 6.0855 6.1069 6.1090 6.1331 6.1767 6.1878 6.2006 6.3301 0.1907 0.1286 2.5294 1.1598 2.0839 27.7285 2.7653 0.2936 0.6147 4.4178 1.4492 0.5313 0.1400 1.7376 0.0407 0.2681 0.5620 9.1631 7.0083 7.8081 22.0350 13.3924 7.5026 3.2914 0.7740 4.9221 2.4767 0.7306 0.7197 0.1152 6.2981 5.4725 11.5617 24.4064 0.3170 26.8956 24.7171 67.8642 26.7783 60.2971 37.6441 22.2354 11.0925 7.3066 1.6196 4.0384 12.4124 0.0557 45.3865 7.5147 14.9832 29.9832 10.0186 0.6678 1.3744 0.3881 7.9127 2.0918 20.3445 7.5351 13.4983 6.3599 35.0660 42.1475 29.9692 23.8378 21.7922 30.2514 16.9992 15.6391 18.0320 18.4949 3.0933 6.1420 74.8503 59.7048 98.6676 25.4250 46.5609 31.8227 28.5428 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.13 0.09 -0.01 -0.08 -0.10 -0.08 -0.04 -0.05 0.07 -0.02 -0.01 0.00 -0.13 -0.09 -0.23 0.01 0.02 0.01 -0.01 0.03 0.01 0.02 0.01 0.21 -0.07 -0.03 -0.02 0.02 -0.01 -0.12 -0.09 -0.14 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