Gaussian 09 GINC-KIMIK2123 CBGUSER 000009427 EM64L-G09RevD.01 16-Apr-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 251.10450319999984 0 1 AuxInfo=1/0/N:16,14,17,13,11,10,18,12,15,1,9,8,5,4,3,7,6,2/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:29FOOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18835.inp" -scrdir="/scratch/" chk=000009427.chk nprocshared=8 mem=31GB #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 000009427 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 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 R29 R30 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 17 12 13 10 25 11 26 14 29 15 18 12 15 16 15 18 28 11 12 19 13 20 21 14 22 23 24 17 27 18 1.3455 1.4369 1.4444 1.4127 0.9722 1.4273 0.9717 1.4168 0.9724 1.233 1.2263 1.4353 1.417 1.3904 1.4039 1.3882 1.0163 1.5141 1.519 1.0966 1.5226 1.093 1.0967 1.5229 1.0959 1.0925 1.095 1.3314 1.0783 1.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 14 12 12 15 15 15 18 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 8 8 10 2 2 2 11 11 14 5 5 5 13 13 23 6 6 8 8 8 17 1 1 16 7 7 9 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 29 15 16 16 18 28 28 11 12 19 12 19 19 10 13 20 13 20 20 8 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 8 9 9 17 27 27 16 18 18 9 17 17 109.1462 107.467 109.0509 107.1511 121.2838 118.567 120.1492 126.913 116.4411 116.6459 112.317 112.6287 108.3956 101.97 109.6951 111.7564 110.2907 107.9442 107.7451 102.0952 113.8803 114.6925 108.9619 106.5441 108.3126 112.4579 108.9904 111.4446 105.9214 108.1479 106.7479 113.2828 112.4042 109.9579 108.6633 108.6677 108.1736 112.9286 110.0851 108.2085 123.683 121.0398 115.2772 123.0511 118.779 118.1696 122.464 116.5775 120.9585 124.8097 121.5393 113.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 25 25 25 26 26 26 29 29 29 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 28 28 15 15 28 28 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 10 10 10 20 20 20 2 2 2 11 11 11 22 22 22 8 8 27 27 1 1 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 10 21 11 14 22 11 12 19 10 13 20 13 23 24 2 10 21 2 10 21 6 9 6 9 17 27 17 27 6 8 6 8 7 17 7 17 4 13 20 4 13 20 4 13 20 2 8 21 2 8 21 2 8 21 2 14 22 2 14 22 2 14 22 5 23 24 5 23 24 5 23 24 1 18 1 18 7 9 7 9 -132.9435 -11.3809 108.6223 -12.7673 108.9721 -132.7502 174.5759 60.1198 -64.0628 -61.8299 48.9363 173.3162 179.138 -57.6213 59.6403 -147.7833 94.3236 -29.7754 32.2474 -85.6456 150.2554 -0.0363 179.9924 179.9324 -0.0389 179.9991 -0.1949 0.0295 179.8355 -179.9416 0.0305 0.0267 179.9988 179.9612 -0.0097 -0.0071 -179.9779 -43.4189 -157.9484 77.8502 77.3903 -37.1392 -161.3407 -164.0332 81.4374 -42.7641 151.3158 -89.3715 33.3574 30.7237 150.0365 -87.2346 -86.3758 32.9369 155.6658 -84.7244 156.8926 31.4894 31.5191 -86.8638 147.733 155.1757 36.7928 -88.6104 62.4486 -58.1956 -179.255 179.534 58.8898 -62.1696 -53.7606 -174.4047 64.5358 -179.9744 -0.007 0.2185 -179.8141 -0.006 179.9659 -179.9753 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 174 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= 8515 NPrTT= 44367 LenC2= 7689 LenP2D= 25728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.43D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00490 0.00750 0.00901 0.00934 0.01468 0.01479 0.01485 0.01597 0.01644 0.01741 0.02022 0.02196 0.02353 0.02804 0.03555 0.03817 0.04048 0.04543 0.05035 0.05506 0.05689 0.05989 0.06113 0.06289 0.06549 0.06610 0.07137 0.07844 0.08521 0.10755 0.11244 0.13534 0.13605 0.15402 0.15694 0.16134 0.16173 0.16899 0.17727 0.17778 0.19577 0.21207 0.22256 0.22812 0.23425 0.24366 0.25005 0.25049 0.25273 0.27302 0.29552 0.30381 0.30741 0.33383 0.34032 0.34109 0.34144 0.34214 0.34369 0.34494 0.35963 0.36345 0.36418 0.39563 0.40519 0.41064 0.42392 0.42831 0.43933 0.44876 0.45104 0.46448 0.47618 0.51739 0.52746 0.53067 0.54025 0.57512 0.87701 0.90786 RFO step: Lambda=-4.28497580D-07. 1 2 3 0.00152680 0.00000148 0.00000000 0.00000102 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.63392 2.71916 2.83162 2.73536 1.89266 2.74430 1.88505 2.77122 1.87023 2.40736 2.37543 2.85516 2.65150 2.63416 2.63713 2.71736 1.93847 2.93813 2.95438 2.09520 2.91190 2.09673 2.08911 2.90414 2.07973 2.10234 2.09865 2.58952 2.07180 2.77151 1.90808 1.85440 1.85885 1.91637 2.01660 2.12409 2.14161 2.23672 2.02540 2.02098 1.89857 1.96797 1.94523 1.79933 1.93190 1.91574 1.92312 1.90607 1.93095 1.79722 1.94162 1.96064 1.90511 1.88554 1.91559 1.95031 1.87475 1.93248 1.82532 1.94153 1.83496 1.96909 1.95167 1.93397 1.87065 1.93051 1.94804 1.93919 1.88470 1.89072 2.13275 2.14981 2.00060 2.09969 2.02643 2.15702 2.09393 2.04278 2.14648 2.11219 2.23003 1.94095 -2.04933 0.07480 2.18349 -0.42684 1.70385 -2.48498 2.96590 0.98128 -1.18248 0.53259 2.49469 -1.62180 2.93959 -1.22713 0.87935 -3.06237 1.13636 -0.98640 0.03487 -2.04958 2.11084 -0.07537 3.07379 3.11106 -0.02296 -3.08768 0.06391 0.00635 -3.12524 -3.11308 0.02086 0.01424 -3.13500 3.13379 -0.00179 0.00644 -3.12914 -0.60440 -2.63574 1.54377 1.48833 -0.54301 -2.64669 -2.74725 1.50459 -0.59908 2.34534 -1.84188 0.24721 0.30106 2.39702 -1.79707 -1.75791 0.33805 2.42715 -1.44530 2.72535 0.53134 0.59816 -1.51437 2.57480 2.68875 0.57622 -1.61780 0.86322 -1.24776 2.96425 2.90823 0.79724 -1.27392 -1.17144 3.00077 0.92960 -3.13012 0.01551 0.00069 -3.13687 -0.00671 3.12837 3.13096 -0.01715 -0.00003 -0.00010 -0.00016 -0.00007 0.00005 0.00012 0.00018 -0.00004 0.00000 0.00008 -0.00002 -0.00010 -0.00008 0.00003 -0.00004 -0.00002 -0.00001 -0.00010 0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00007 0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00003 -0.00003 -0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00007 0.00004 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00007 0.00000 0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00005 0.00007 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00002 0.00006 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00002 -0.00007 0.00002 -0.00006 0.00002 0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00004 -0.00001 0.00000 -0.00004 0.00003 -0.00003 -0.00003 -0.00012 0.00007 0.00004 0.00008 0.00007 0.00005 -0.00001 0.00002 -0.00005 -0.00008 0.00012 0.00000 -0.00005 -0.00005 -0.00002 -0.00001 0.00005 0.00004 0.00002 -0.00006 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 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-0.00087 -0.00104 -0.00275 -0.00254 -0.00271 -0.00001 -0.00045 0.00168 0.00124 0.00102 0.00122 -0.00077 -0.00057 -0.00076 -0.00031 -0.00035 0.00010 0.00136 -0.00095 0.00095 -0.00136 0.00010 -0.00024 -0.00003 0.00031 -0.00003 0.00018 0.00010 -0.00024 -0.00003 0.00048 0.00002 0.00037 0.00005 -0.00042 -0.00007 0.00040 -0.00006 0.00029 0.00001 0.00045 0.00015 0.00022 0.00067 0.00037 -0.00007 0.00037 0.00007 -0.00051 -0.00029 -0.00036 -0.00059 -0.00037 -0.00045 -0.00051 -0.00029 -0.00036 -0.00039 -0.00071 -0.00061 -0.00093 -0.00136 0.00115 -0.00105 0.00146 2.63376 2.71896 2.83114 2.73520 1.89283 2.74468 1.88541 2.77120 1.87025 2.40752 2.37540 2.85495 2.65120 2.63425 2.63704 2.71731 1.93846 2.93781 2.95469 2.09524 2.91196 2.09673 2.08917 2.90428 2.07971 2.10231 2.09867 2.58949 2.07169 2.77158 1.90795 1.85405 1.85891 1.91638 2.01662 2.12401 2.14159 2.23667 2.02527 2.02117 1.89900 1.96806 1.94511 1.79914 1.93167 1.91574 1.92322 1.90634 1.93090 1.79718 1.94142 1.96057 1.90477 1.88565 1.91561 1.95012 1.87511 1.93252 1.82546 1.94105 1.83507 1.96917 1.95153 1.93422 1.87072 1.93036 1.94808 1.93907 1.88480 1.89079 2.13276 2.14967 2.00073 2.09968 2.02611 2.15734 2.09391 2.04284 2.14644 2.11222 2.22999 1.94097 -2.04890 0.07486 2.18367 -0.42697 1.70365 -2.48506 2.96728 0.98258 -1.18117 0.53073 2.49298 -1.62345 2.94080 -1.22611 0.88037 -3.06345 1.13549 -0.98744 0.03212 -2.05212 2.10813 -0.07538 3.07333 3.11275 -0.02173 -3.08667 0.06513 0.00558 -3.12581 -3.11385 0.02055 0.01389 -3.13491 3.13515 -0.00274 0.00739 -3.13050 -0.60430 -2.63598 1.54374 1.48864 -0.54305 -2.64651 -2.74714 1.50435 -0.59911 2.34583 -1.84186 0.24759 0.30110 2.39660 -1.79714 -1.75751 0.33799 2.42744 -1.44530 2.72580 0.53149 0.59839 -1.51370 2.57517 2.68867 0.57658 -1.61773 0.86271 -1.24805 2.96389 2.90763 0.79687 -1.27437 -1.17194 3.00048 0.92924 -3.13051 0.01479 0.00008 -3.13780 -0.00807 3.12951 3.12991 -0.01569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000036 0.008512 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.752570e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 17 12 13 10 25 11 26 14 29 15 18 12 15 16 15 18 28 11 12 19 13 20 21 14 22 23 24 17 27 18 1.3938 1.4389 1.4984 1.4475 1.0016 1.4522 0.9975 1.4665 0.9897 1.2739 1.257 1.5109 1.4031 1.3939 1.3955 1.438 1.0258 1.5548 1.5634 1.1087 1.5409 1.1095 1.1055 1.5368 1.1005 1.1125 1.1106 1.3703 1.0963 1.4666 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 10 11 14 12 12 15 15 15 18 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 8 8 10 2 2 2 11 11 14 5 5 5 13 13 23 6 6 8 8 8 17 1 1 16 7 7 9 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 29 15 16 16 18 28 28 11 12 19 12 19 19 10 13 20 13 20 20 8 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 8 9 9 17 27 27 16 18 18 9 17 17 109.3249 106.2493 106.5043 109.8 115.5425 121.7011 122.705 128.1545 116.047 115.7939 108.78 112.7561 111.4534 103.0938 110.6895 109.764 110.1865 109.2098 110.6354 102.973 111.2468 112.3364 109.1546 108.0335 109.7555 111.7447 107.4151 110.723 104.5829 111.2416 105.1355 112.8206 111.8223 110.8082 107.1805 110.6102 111.6143 111.1075 107.9853 108.3305 122.1977 123.175 114.6258 120.3032 116.1057 123.5884 119.9731 117.0425 122.984 121.0193 127.7712 111.2085 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 12 12 12 25 25 25 26 26 26 29 29 29 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 28 28 15 15 28 28 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 10 10 10 20 20 20 2 2 2 11 11 11 22 22 22 8 8 27 27 1 1 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 8 10 21 11 14 22 11 12 19 10 13 20 13 23 24 2 10 21 2 10 21 6 9 6 9 17 27 17 27 6 8 6 8 7 17 7 17 4 13 20 4 13 20 4 13 20 2 8 21 2 8 21 2 8 21 2 14 22 2 14 22 2 14 22 5 23 24 5 23 24 5 23 24 1 18 1 18 7 9 7 -117.4181 4.2858 125.1047 -24.4563 97.6233 -142.3787 169.9336 56.2231 -67.7514 30.5152 142.935 -92.9223 168.4263 -70.3092 50.3829 -175.461 65.1089 -56.5167 1.9979 -117.4322 120.9422 -4.3186 176.115 178.2507 -1.3157 -176.9113 3.6619 0.3639 -179.0629 -178.3664 1.1953 0.8158 -179.6225 179.5529 -0.1028 0.3689 -179.2867 -34.6293 -151.017 88.4514 85.2753 -31.1124 -151.644 -157.4056 86.2067 -34.3248 134.3781 -105.532 14.1644 17.2493 137.3392 -102.9644 -100.7209 19.369 139.0654 -82.8097 156.1511 30.4434 34.2722 -86.7671 147.5253 154.054 33.0147 -92.6929 49.4588 -71.4916 169.8392 166.629 45.6786 -72.9905 -67.1183 171.9313 53.2621 -179.3426 0.8884 0.0396 -179.7295 -0.3845 179.2421 179.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 0 251.10450319999984 AuxInfo=1/0/N:16,14,17,13,11,10,18,12,15,1,9,8,5,4,3,7,6,2/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:29FOOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.782034 0.000000 6.390361 3.585850 0.000000 7.407507 2.998184 2.727342 0.000000 4.904270 2.804905 5.697606 4.746330 0.000000 5.407885 4.135129 3.356354 5.074211 6.685407 0.000000 2.718742 6.087366 6.730584 8.386253 7.176593 4.615276 0.000000 3.633105 2.337689 3.199744 4.334738 4.470940 2.337936 4.073888 0.000000 3.611066 4.658260 4.783256 6.527272 6.538196 2.296992 2.318284 2.382755 0.000000 5.410216 2.369633 1.412707 2.414280 4.295967 3.585119 6.243656 2.456253 4.531067 0.000000 6.283768 2.368775 2.431627 1.427331 3.762847 4.875681 7.503350 3.609476 5.884857 1.514124 0.000000 4.773874 1.436872 2.440206 2.921228 4.025056 2.853144 5.507726 1.435256 3.722545 1.519049 2.356720 0.000000 5.603654 1.444396 3.625762 2.386341 2.389021 5.196948 7.183172 3.446442 5.823564 2.361554 1.522579 2.347823 0.000000 5.064114 2.403246 4.510432 3.724286 1.416835 6.055838 7.089384 3.959166 6.172701 3.143942 2.543686 3.305429 1.522855 0.000000 4.175400 3.613348 3.563503 5.189674 5.877798 1.232978 3.623130 1.416979 1.403876 3.356103 4.682988 2.485947 4.751688 5.359547 0.000000 2.346437 2.668430 4.234507 5.158354 3.872833 3.577768 3.550445 1.390411 2.715601 3.222772 4.165743 2.429348 3.647506 3.625899 2.433133 0.000000 1.345458 3.965138 5.275372 6.465706 4.835042 4.063061 2.356603 2.392678 2.393369 4.416566 5.457959 3.674692 4.950941 4.752525 2.830310 1.331353 0.000000 2.396651 4.909840 5.587123 7.164667 6.220130 3.598547 1.226284 2.847841 1.388203 5.058083 6.310808 4.282147 6.019213 6.040689 2.497791 2.439270 1.470722 0.000000 4.848855 2.864959 2.043567 3.342798 4.192794 4.001724 5.846235 2.578525 4.441604 1.096643 2.148114 2.178318 2.770713 2.997367 3.522870 2.946023 3.998486 4.736476 0.000000 6.802599 3.325962 2.893517 2.045242 4.068552 5.742684 8.153035 4.460087 6.657246 2.197107 1.093040 3.343946 2.214374 2.716674 5.527308 4.863807 6.094185 7.001612 2.441510 0.000000 5.604972 2.063363 2.566665 2.862800 4.850774 2.515951 5.987118 2.070505 3.961112 2.174455 2.842674 1.096656 2.989797 4.202575 2.598507 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13095 0.86132 1.02813 0.90777 1.40023 1.14431 1.38998 0.46289 0.33097 0.48131 1.13232 0.85934 0.94284 0.91428 1.08968 1.11967 1.23179 0.25779 0.28507 0.38244 1.13229 0.85945 0.94688 0.89966 1.10577 1.01987 1.34132 0.30229 0.26664 0.49434 1.13228 0.85947 0.94490 0.90563 1.19070 1.23066 1.04450 0.42948 0.41627 0.24383 1.13229 0.85951 0.94389 0.90632 1.34421 0.98929 1.13134 0.50437 0.19801 0.40482 1.13246 0.85922 0.97036 0.84950 1.28538 1.05695 1.06168 0.41508 0.22443 0.37756 1.13249 0.85918 0.97610 0.84394 1.07430 1.29622 1.02297 0.21329 0.42179 0.35744 1.15910 0.83107 0.82443 0.68235 0.97987 0.97844 1.16688 0.08078 0.04536 0.40963 1.15915 0.83107 0.83256 0.71144 0.98031 1.00942 1.15077 0.12377 0.14378 0.44209 1.17429 0.81403 0.74460 0.51780 0.92501 0.77781 0.90901 0.12415 0.06212 0.13553 1.17433 0.81404 0.74497 0.53997 0.87699 0.82487 0.89479 0.12127 0.03144 0.13327 1.17435 0.81399 0.75163 0.54955 0.78817 0.85847 0.93334 0.03883 0.15641 0.13295 1.17438 0.81393 0.75050 0.53964 0.79794 0.90766 0.87789 0.08224 0.02278 0.16331 1.17431 0.81418 0.74630 0.60069 0.95568 0.81923 0.85599 0.23610 0.07419 0.11841 1.17438 0.81439 0.79065 0.11043 0.85164 0.87280 0.80697 0.14684 0.07749 0.15173 1.17423 0.81413 0.75950 0.42460 0.97928 0.86573 0.80883 0.05113 0.08285 0.21274 1.17422 0.81408 0.76166 0.30150 0.95022 0.73748 0.89592 -0.01175 0.03834 0.18905 1.17439 0.81410 0.79241 0.20370 0.90114 0.87077 0.77933 0.07946 0.14104 0.16323 0.52127 0.23380 0.51881 0.20333 0.51382 0.17782 0.51463 0.18845 0.52604 0.28168 0.52112 0.25974 0.49385 0.14189 0.49834 0.13610 0.50863 0.17678 0.48251 0.14577 0.49802 0.14769 -2.6171 -1.9602 -2.2557 3.9724 -126.9483 -108.8553 -102.0272 20.5256 4.4858 7.5056 -14.3380 3.7549 10.5831 20.5256 4.4858 7.5056 -40.2508 -64.0101 2.7399 9.6126 4.2865 16.6399 4.0120 6.3850 -20.2549 -32.7246 -4410.7251 -1528.5115 -316.8619 296.4585 65.8521 89.5725 37.3706 -16.8031 6.0586 -921.2766 -632.3322 -331.8227 55.0525 10.7840 -22.0790 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 0 251.10450319999984 AuxInfo=1/0/N:16,14,17,13,11,10,18,12,15,1,9,8,5,4,3,7,6,2/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:29FOOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909925 0.000000 7.051946 3.578671 0.000000 7.746995 3.037534 2.649892 0.000000 4.512049 2.772037 5.682770 4.852321 0.000000 5.510719 4.165824 2.792042 5.037894 6.156897 0.000000 2.880943 6.302988 7.084151 8.660014 6.752739 4.694865 0.000000 3.672201 2.404153 3.457323 4.565574 4.017121 2.344453 4.126899 0.000000 3.678794 4.754583 4.834058 6.655988 5.975777 2.348595 2.347513 2.355413 0.000000 5.919689 2.430535 1.447488 2.466701 4.260038 2.931741 6.402018 2.545023 4.368116 0.000000 6.652430 2.404661 2.441650 1.452220 3.800611 4.465043 7.630453 3.676394 5.765546 1.554791 0.000000 4.930608 1.438920 2.508008 3.105353 3.833961 2.749732 5.634417 1.510885 3.723884 1.563390 2.441908 0.000000 5.766525 1.498429 3.651620 2.440475 2.417373 4.971849 7.269881 3.435479 5.729522 2.422284 1.540912 2.396414 0.000000 5.243343 2.505128 4.590536 3.778567 1.466467 5.543628 6.995842 3.774952 5.821277 3.200024 2.563804 3.289296 1.536806 0.000000 4.237213 3.684956 3.491280 5.303428 5.348961 1.273921 3.663168 1.403113 1.395507 3.070391 4.508163 2.465695 4.630023 4.977912 0.000000 2.393507 2.721403 4.739854 5.432025 3.404909 3.619845 3.672651 1.393937 2.739583 3.615103 4.422726 2.537572 3.722945 3.649222 2.454655 0.000000 1.393812 4.089136 5.785455 6.755944 4.381074 4.117153 2.447346 2.397588 2.396786 4.766072 5.701539 3.792065 5.047991 4.768362 2.843496 1.370313 0.000000 2.439769 5.063655 5.934903 7.413421 5.707979 3.702963 1.257026 2.872282 1.437963 5.194171 6.402934 4.381220 6.046542 5.871611 2.548447 2.493380 1.466619 0.000000 5.558308 3.028899 2.120957 3.396335 4.220027 2.949863 5.917169 2.556470 4.026335 1.108733 2.205617 2.201307 2.894782 3.128376 2.929589 3.470143 4.434605 4.778187 0.000000 7.179962 3.362697 2.956550 2.115594 4.101974 5.093996 8.140641 4.426792 6.348224 2.213317 1.109542 3.391261 2.214729 2.677377 5.166683 5.094213 6.287132 6.959906 2.426826 0.000000 5.554794 2.089978 2.548925 3.251260 4.764780 2.674375 6.002787 2.122437 3.976311 2.211220 3.063719 1.105511 3.178519 4.292061 2.688587 3.229926 4.373538 4.788975 3.035536 4.094473 0.000000 6.486066 2.077896 4.397211 2.530418 2.733932 5.893645 8.184804 4.353035 6.693039 3.352139 2.201454 3.220866 1.100545 2.185092 5.583505 4.550328 5.882635 6.964161 3.947968 2.796526 3.779671 0.000000 4.856191 2.873930 4.296355 4.138929 2.129973 4.971048 6.301079 3.366036 5.135253 2.900445 2.731522 3.190214 2.197921 1.112511 4.387921 3.305568 4.277306 5.219098 2.462092 2.708247 4.281262 3.109867 0.000000 6.225229 3.440859 5.138005 3.990652 2.140950 6.437710 8.002627 4.831754 6.837857 3.864587 2.896987 4.231494 2.156173 1.110556 5.972917 4.747476 5.822898 6.906614 3.773314 2.641941 5.189340 2.455619 1.802260 0.000000 6.809036 3.940789 1.001551 3.566662 6.122960 1.937547 6.482265 3.212918 4.163522 1.977283 3.293003 2.627181 4.307071 5.159737 2.875024 4.584112 5.468233 5.395589 2.405994 3.842713 2.505946 5.118845 4.745123 5.829660 0.000000 8.049378 3.535894 2.027868 0.997528 5.609101 4.605041 8.633641 4.613273 6.486478 2.408746 1.981687 3.196571 3.206627 4.503048 5.099289 5.675570 6.938282 7.409645 3.374934 2.572306 3.134142 3.458799 4.673899 4.790202 2.926630 0.000000 2.689309 2.265234 5.050358 5.184344 2.456120 4.462294 4.612949 2.118958 3.833400 3.776146 4.193199 2.688182 3.157525 2.994597 3.410009 1.096349 2.177613 3.506684 3.751702 4.864460 3.457328 3.833867 2.945746 4.080387 5.094943 5.610614 0.000000 4.513055 5.666805 5.240869 7.320469 6.969600 2.547180 2.536768 3.276440 1.025793 5.011256 6.490778 4.523120 6.612278 6.737646 2.063216 3.765331 3.328603 2.098495 4.643339 7.030323 4.651002 7.589759 5.996901 7.721057 4.441854 7.036121 4.858739 0.000000 4.629615 3.740068 6.459469 5.685147 0.989682 6.857407 6.994271 4.726939 6.474148 5.020657 4.562208 4.709273 3.284742 2.028113 5.992084 3.969506 4.725430 6.057443 4.815512 4.681536 5.684464 3.575516 2.471567 2.365286 6.890792 6.449252 3.080220 7.453307 0.000000 0.6582885 0.3010228 0.2190481 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= 196 197 197 197 197 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= 8515 NPrTT= 44367 LenC2= 7673 LenP2D= 25596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1008.63002837720 -1008.22665804384 0.403370333364 -1008.91115833099 -0.684500287148 -1008.99297676110 -0.081818430115 -1009.01910247087 -0.026125709765 -1009.02295568633 -0.003853215458 -1009.02379341435 -0.000837728020 -1009.02383799051 -0.000044576163 -1009.02384384547 -0.000005854962 -1009.02398271940 -0.000138873927 -1009.02398132095 0.000001398448 -1009.02398313688 -0.000001815931 -1009.02398310985 0.000000027032 -1009.02398316109 -0.000000051237 -1009.02398316477 -0.000000003688 -1009.02398316481 -0.000000000033 -1009.02398316485 -0.000000000045 -1009.02398316486 -0.000000000006 -1009.02398316 18 1.006225574228e+03 -5.281544767950e+03 1.809740874959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02965015e+00 -7.71194692e-01 -8.87466747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008251316 -0.031949961 -0.007064642 0.013456661 -0.001410882 0.024378556 -0.016165869 0.017645866 -0.004843128 -0.027776280 0.013042600 -0.007690524 0.006442657 -0.011655179 0.027846551 -0.016698593 0.038298114 0.006362512 0.052454718 0.000566658 -0.005667518 0.035417701 -0.005898289 -0.000659915 -0.011140813 0.002555127 0.001504304 0.000137827 -0.001571792 -0.013855782 -0.007438247 -0.002079284 0.003125313 -0.003693698 0.006823888 0.010797859 -0.005704150 -0.028863413 -0.016446771 -0.013824254 0.004051095 -0.008725957 0.005720070 -0.022706736 -0.000906356 -0.022870905 -0.006962304 -0.003266137 0.016412878 0.033738065 0.004376956 -0.025474909 -0.023966074 -0.000949013 0.006801233 -0.011833903 -0.002718677 -0.004057430 0.000401262 -0.001854355 0.004068361 0.010996362 -0.001096745 -0.006112881 -0.001296973 -0.000518548 0.006989661 0.010507425 -0.011142748 -0.010964005 0.005194571 -0.009143644 0.014605866 0.012676202 -0.001463628 0.005253304 0.006669701 0.015641422 -0.010226410 -0.002728611 0.004734146 0.002947146 0.007264571 0.001342916 0.003189042 -0.017508107 -0.002096445 0.052454718 0.014471139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1009.07438587134 -1009.07445856421 -0.000072692877 -1009.07445274897 0.000005815244 -1009.07446031613 -0.000007567157 -1009.07448790978 -0.000027593656 -1009.07448736722 0.000000542560 -1009.07448818002 -0.000000812798 -1009.07448823871 -0.000000058691 -1009.07448827180 -0.000000033086 -1009.07448827204 -0.000000000240 -1009.07448827216 -0.000000000118 -1009.07448827218 -0.000000000022 -1009.07448827 12 1.004775408016e+03 -5.252941302980e+03 1.796704741721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.298646 -18.805642 -18.792443 -18.786958 -18.785822 -18.771233 -18.769886 -14.100989 -14.083303 -10.080251 -10.045938 -10.027099 -10.018350 -9.991944 -9.990949 -9.984377 -9.983479 -9.981928 -1.130360 -1.023617 -0.998383 -0.982136 -0.966204 -0.957459 -0.937392 -0.924998 -0.880627 -0.760117 -0.744188 -0.714086 -0.661999 -0.658369 -0.618402 -0.583592 -0.569688 -0.546470 -0.535945 -0.512123 -0.499727 -0.489535 -0.476417 -0.471843 -0.463088 -0.458121 -0.439754 -0.437393 -0.422924 -0.412635 -0.408368 -0.402422 -0.388117 -0.382953 -0.370774 -0.361590 -0.347469 -0.338435 -0.331659 -0.319726 -0.309357 -0.295394 -0.276184 -0.274247 -0.260559 -0.254363 -0.247778 -0.240212 -0.236597 -0.227602 -0.099699 -0.067192 -0.006165 0.004988 0.010517 0.034666 0.041165 0.043819 0.058709 0.071579 0.075327 0.086046 0.096592 0.103840 0.107136 0.114942 0.122853 0.126162 0.131311 0.136590 0.157630 0.168679 0.178737 0.184356 0.187594 0.201179 0.207806 0.210582 0.223376 0.237163 0.243132 0.249311 0.262035 0.270909 0.282025 0.289843 0.296309 0.307241 0.321007 0.322286 0.331354 0.337310 0.344400 0.351980 0.357115 0.379205 0.388146 0.400062 0.404968 0.414287 0.428322 0.439305 0.448640 0.451805 0.477101 0.487373 0.492038 0.503609 0.513564 0.523554 0.550801 0.584950 0.605017 0.619395 0.628272 0.637605 0.666291 0.680996 0.733775 0.743594 0.748097 0.748939 0.769686 0.774200 0.782068 0.790560 0.804043 0.807291 0.813575 0.847839 0.867512 0.880896 0.893429 0.910249 0.921558 0.924219 0.928203 0.945893 0.964340 0.966819 0.987458 1.001627 1.020754 1.030606 1.049011 1.067400 1.083248 1.101044 1.111173 1.132419 1.144930 1.170302 1.187338 1.198799 1.261664 1.308090 1.349926 1.416716 1.499695 1.631153 1.646915 1.682458 1.697143 1.760693 1.798811 1.923401 22.250570 22.348987 22.410611 22.475759 22.496088 22.535060 22.579244 22.610606 22.639226 31.419723 31.450008 41.449082 41.498795 41.509472 41.532262 41.539505 41.543176 52.968525 37.167653 29.116603 29.118970 29.117724 29.117659 29.117235 29.117716 22.044328 22.043725 15.958547 15.957114 15.959077 15.956019 15.958265 15.954355 15.958450 15.957756 15.959249 3.654718 2.192700 2.321438 2.579628 2.479764 2.566578 2.618119 2.326301 2.209021 1.914616 1.753777 1.912637 1.686165 1.794730 1.926542 1.786647 1.603676 1.641245 1.863862 1.424427 1.458008 1.748457 1.573997 1.842610 1.948678 1.485509 1.532813 1.808986 1.592579 1.954831 2.154780 1.720820 2.535953 1.668588 1.764404 1.712866 2.977578 2.131666 2.144151 2.144749 2.310117 2.057356 2.386142 2.196971 2.256074 2.258663 2.311571 2.456295 2.254738 2.160716 1.960967 2.280758 1.906811 2.562066 1.973327 2.111339 1.934212 1.877423 1.711623 1.781378 1.810645 1.544777 2.181381 2.083555 1.744217 1.780170 2.031168 1.720466 1.984079 2.009252 1.949133 2.331827 1.679947 1.710395 1.852102 1.905181 1.774992 1.357625 1.685108 2.410310 2.214288 1.727480 1.498056 1.755775 1.936323 2.199874 2.091114 2.334573 1.796488 1.712168 2.274068 1.922387 2.049020 1.994760 1.739022 2.146638 2.095360 2.220447 2.013213 2.159633 2.254202 2.456801 2.026624 1.868165 1.944461 1.882034 3.523720 2.232292 2.545062 2.513582 2.001373 2.263876 2.320508 2.492718 2.394693 2.376864 2.571295 2.437864 2.529325 2.708611 2.658308 2.622453 2.856218 2.652929 2.689188 2.628874 2.798186 2.831313 2.694344 2.682183 2.967113 2.941519 3.018737 2.993776 3.146990 3.016425 2.833662 2.984145 2.915106 2.893116 2.937398 2.981096 2.879327 2.747099 2.992743 2.981378 2.789118 2.902705 3.037709 3.030344 2.819511 3.058547 2.943666 2.963539 3.151651 3.147139 3.596188 3.475919 3.616612 4.943022 4.878903 5.179574 4.937385 5.135847 5.182232 6.413884 57.403027 57.400165 57.411628 57.406290 57.392753 57.397816 57.393135 57.373623 57.398927 80.074422 80.075540 105.851885 105.848685 105.845119 105.843089 105.844777 105.842173 135.434546 1.004775408016D+03 PT3296.900S 2017-04-16T19:43:12.000+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 26 27 28 29 F O O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.137856 -0.215210 -0.368504 -0.397730 -0.414039 -0.232625 -0.197721 -0.157920 -0.384358 -0.184346 -0.155940 -0.197686 -0.130284 -0.395083 0.202684 -0.173023 0.149284 0.080417 0.244935 0.277861 0.308367 0.296920 0.192281 0.219143 0.364267 0.365563 0.314588 0.371720 0.354295 0.00000 -18.77123 -18.76989 -14.10099 -14.08330 -10.08025 -10.04594 -10.02710 -10.01835 -9.99194 -9.99095 -9.98438 -9.98348 -9.98193 -1.13036 -1.02362 -0.99838 -0.98214 -0.96620 -0.95746 -0.93739 -0.92500 -0.88063 -0.76012 -0.74419 -0.71409 -0.66200 -0.65837 -0.61840 -0.58359 -0.56969 -0.54647 -0.53594 -0.51212 -0.49973 -0.48953 -0.47642 -0.47184 -0.46309 -0.45812 -0.43975 -0.43739 -0.42292 -0.41263 -0.40837 -0.40242 -0.38812 -0.38295 -0.37077 -0.36159 -0.34747 -0.33843 -0.33166 -0.31973 -0.30936 -0.29539 -0.27618 -0.27425 -0.26056 -0.25436 -0.24778 -0.24021 -0.23660 -0.22760 -0.09970 -0.06719 -0.00617 0.00499 0.01052 0.03467 0.04116 0.04382 0.05871 0.07158 0.07533 0.08605 0.09659 0.10384 0.10714 0.11494 0.12285 0.12616 0.13131 0.13659 0.15763 0.16868 0.17874 0.18436 0.18759 0.20118 0.20781 0.21058 0.22338 0.23716 0.24313 0.24931 0.26204 0.27091 0.28202 0.28984 0.29631 0.30724 0.32101 0.32229 0.33135 0.33731 0.34440 0.35198 0.35711 0.37921 0.38815 0.40006 0.40497 0.41429 0.42832 0.43931 0.44864 0.45181 0.47710 0.48737 0.49204 0.50361 0.51356 0.52355 0.55080 0.58495 0.60502 0.61939 0.62827 0.63761 0.66629 0.68100 0.73377 0.74359 0.74810 0.74894 0.76969 0.77420 0.78207 0.79056 0.80404 0.80729 0.81358 0.84784 0.86751 0.88090 0.89343 0.91025 0.92156 0.92422 0.92820 0.94589 0.96434 0.96682 0.98746 1.00163 1.02075 1.03061 1.04901 1.06740 1.08325 1.10104 1.11117 1.13242 1.14493 1.17030 1.18734 1.19880 1.26166 1.30809 1.34993 1.41672 1.49970 1.63115 1.64691 1.68246 1.69714 1.76069 1.79881 1.92340 22.25057 22.34899 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13100 0.86129 1.02937 0.91557 1.38736 1.12267 1.40343 0.46810 0.34736 0.49515 1.13240 0.85929 0.94809 0.92291 1.10574 1.11682 1.18612 0.30717 0.30183 0.37655 1.13228 0.85954 0.93756 0.91222 1.14019 0.96884 1.34846 0.38706 0.25399 0.52658 1.13233 0.85946 0.94403 0.91722 1.20454 1.02031 1.22093 0.44608 0.24468 0.44912 1.13236 0.85949 0.94482 0.92206 1.29127 1.00180 1.14128 0.48960 0.23368 0.42848 1.13246 0.85927 0.96294 0.87398 1.24130 1.04799 1.10575 0.42301 0.25283 0.41432 1.13256 0.85911 0.97966 0.85851 1.03048 1.30053 1.03468 0.21624 0.43630 0.36489 1.15920 0.83101 0.82950 0.69326 0.98686 0.97574 1.12702 0.14825 0.03963 0.39206 1.15921 0.83105 0.83187 0.73403 0.97949 0.99990 1.13365 0.11936 0.17357 0.44338 1.17443 0.81406 0.74174 0.55553 0.89831 0.74346 0.91306 0.11874 0.05626 0.17601 1.17442 0.81405 0.74082 0.57699 0.83180 0.84312 0.88332 0.09194 0.03692 0.14476 1.17451 0.81397 0.75385 0.56108 0.74827 0.83962 0.92749 0.01042 0.11550 0.12676 1.17449 0.81392 0.75233 0.54709 0.80380 0.89726 0.83843 0.11414 0.00698 0.10163 1.17440 0.81426 0.74288 0.62221 0.91507 0.80374 0.87149 0.18938 0.09458 0.13381 1.17441 0.81441 0.79173 0.12255 0.85042 0.85976 0.80545 0.09028 0.06558 0.15283 1.17434 0.81414 0.76318 0.49817 0.95381 0.85671 0.79549 0.04264 0.08649 0.19989 1.17433 0.81412 0.76123 0.34878 0.91872 0.71497 0.90507 -0.03564 0.02756 0.19669 1.17450 0.81412 0.79133 0.23002 0.87761 0.84540 0.78194 0.06477 0.14427 0.17051 0.51425 0.24641 0.51468 0.25799 0.50966 0.19688 0.51122 0.19866 0.51561 0.28672 0.51218 0.26513 0.45690 0.14610 0.46824 0.15422 0.48878 0.15738 0.47905 0.14988 0.48636 0.15473 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 F O O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.161294 -0.256912 -0.466726 -0.438700 -0.444845 -0.313851 -0.212958 -0.182523 -0.405499 -0.191604 -0.138133 -0.071468 -0.050072 -0.361788 0.272582 -0.184852 0.174154 0.105524 0.239336 0.227330 0.293466 0.290118 0.197673 0.222690 0.397000 0.377535 0.353837 0.371066 0.358914 0.00000 -1.18578446e+00 -3.02301374e-01 -1.16578910e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0140 -0.7684 -2.9631 4.2959 -129.7580 -102.0740 -103.1538 17.1568 9.1624 8.2952 -18.0961 9.5879 8.5082 17.1568 9.1624 8.2952 -53.2382 -19.7949 -6.7001 -16.9237 26.5503 -14.4374 12.1042 5.8126 -15.7387 -18.5533 -4569.1809 -1503.0800 -289.4661 373.7120 134.6838 183.3035 143.5425 26.4324 60.0564 -874.3843 -672.9360 -319.1375 25.2907 13.1447 43.5318 0 -1009.0744883 7.946E-9 5.722E-5 -13.4539874,7.1283785,6.325609,12.7556344,6.8120415,6.1672882 C01 [X(C9H11F1N2O6)] -1.1857845 -0.3023014 -1.1657891 @ -0.000028755 0.000020132 -0.000002410 0.000001731 -0.000055091 -0.000130131 -0.000047442 -0.000052596 -0.000024907 -0.000103425 -0.000092834 0.000081161 -0.000035457 0.000019980 -0.000029504 -0.000006682 0.000081932 0.000006235 -0.000008881 -0.000007429 0.000039517 -0.000088991 0.000072379 -0.000083114 0.000008117 0.000017655 0.000000934 -0.000077259 0.000104841 0.000014647 0.000114423 -0.000073946 -0.000011163 0.000013573 -0.000054838 0.000050009 0.000062841 0.000116580 0.000076894 0.000059375 -0.000031276 0.000021935 0.000023366 -0.000196810 0.000039235 0.000051434 -0.000123464 0.000056872 0.000035063 0.000007341 0.000025136 -0.000052980 -0.000007893 -0.000109145 -0.000021303 -0.000002917 -0.000020200 0.000023659 0.000026588 -0.000016903 -0.000023877 -0.000013425 0.000031186 0.000001847 0.000032726 0.000003779 -0.000001457 -0.000013199 0.000016022 0.000000135 -0.000004551 0.000006381 0.000069892 -0.000011757 -0.000007020 0.000053237 0.000181804 0.000003449 -0.000024674 0.000056537 -0.000027835 -0.000011815 -0.000005343 0.000003803 0.000014307 0.000008874 -0.000014861 251.10450319999984 AuxInfo=1/0/N:16,14,17,13,11,10,18,12,15,1,9,8,5,4,3,7,6,2/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:29FOOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000009427 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H11FN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.10450319999984 0 1 AuxInfo=1/0/N:16,14,17,13,11,10,18,12,15,1,9,8,5,4,3,7,6,2/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:29FOOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28238.inp" -scrdir="/scratch/" chk=000009427-Freq.chk nprocshared=8 mem=31GB #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 000009427 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 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000366 0.000101 0.072791 0.021716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.365195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.3866958117 202 476 202 68 68 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 0 251.10450319999984 AuxInfo=1/0/N:16,14,17,13,11,10,18,12,15,1,9,8,5,4,3,7,6,2/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:29FOOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909925 0.000000 7.051945 3.578670 0.000000 7.746995 3.037534 2.649892 0.000000 4.512049 2.772037 5.682770 4.852321 0.000000 5.510719 4.165824 2.792042 5.037894 6.156897 0.000000 2.880944 6.302988 7.084151 8.660015 6.752740 4.694865 0.000000 3.672201 2.404152 3.457322 4.565574 4.017121 2.344453 4.126899 0.000000 3.678794 4.754583 4.834058 6.655988 5.975777 2.348595 2.347513 2.355413 0.000000 5.919688 2.430535 1.447488 2.466702 4.260038 2.931740 6.402018 2.545022 4.368115 0.000000 6.652430 2.404661 2.441649 1.452220 3.800611 4.465042 7.630454 3.676394 5.765546 1.554792 0.000000 4.930607 1.438919 2.508007 3.105352 3.833961 2.749732 5.634417 1.510885 3.723884 1.563390 2.441907 0.000000 5.766525 1.498429 3.651619 2.440476 2.417373 4.971848 7.269881 3.435479 5.729522 2.422284 1.540912 2.396413 0.000000 5.243342 2.505128 4.590535 3.778567 1.466467 5.543627 6.995842 3.774951 5.821277 3.200024 2.563804 3.289295 1.536806 0.000000 4.237212 3.684956 3.491280 5.303428 5.348962 1.273921 3.663168 1.403113 1.395507 3.070391 4.508163 2.465696 4.630023 4.977912 0.000000 2.393506 2.721403 4.739854 5.432025 3.404910 3.619845 3.672651 1.393937 2.739582 3.615104 4.422727 2.537572 3.722945 3.649222 2.454655 0.000000 1.393811 4.089136 5.785455 6.755944 4.381074 4.117153 2.447347 2.397588 2.396786 4.766072 5.701540 3.792066 5.047991 4.768361 2.843495 1.370313 0.000000 2.439768 5.063655 5.934903 7.413421 5.707979 3.702963 1.257026 2.872282 1.437963 5.194172 6.402935 4.381220 6.046542 5.871611 2.548447 2.493379 1.466619 0.000000 5.558308 3.028899 2.120957 3.396335 4.220027 2.949863 5.917169 2.556470 4.026335 1.108732 2.205617 2.201306 2.894781 3.128375 2.929589 3.470143 4.434605 4.778188 0.000000 7.179962 3.362697 2.956550 2.115594 4.101974 5.093995 8.140641 4.426791 6.348224 2.213317 1.109543 3.391261 2.214729 2.677376 5.166683 5.094213 6.287132 6.959906 2.426826 0.000000 5.554793 2.089977 2.548925 3.251259 4.764780 2.674375 6.002788 2.122437 3.976311 2.211220 3.063718 1.105511 3.178519 4.292061 2.688588 3.229926 4.373538 4.788976 3.035536 4.094472 0.000000 6.486065 2.077896 4.397211 2.530418 2.733931 5.893645 8.184805 4.353035 6.693039 3.352139 2.201453 3.220866 1.100546 2.185092 5.583505 4.550328 5.882635 6.964162 3.947967 2.796526 3.779670 0.000000 4.856191 2.873930 4.296355 4.138929 2.129974 4.971048 6.301080 3.366035 5.135254 2.900445 2.731523 3.190213 2.197921 1.112511 4.387921 3.305568 4.277306 5.219099 2.462091 2.708247 4.281262 3.109867 0.000000 6.225229 3.440859 5.138005 3.990652 2.140950 6.437710 8.002628 4.831754 6.837857 3.864587 2.896988 4.231493 2.156173 1.110557 5.972917 4.747476 5.822898 6.906615 3.773314 2.641941 5.189340 2.455619 1.802260 0.000000 6.809036 3.940789 1.001551 3.566662 6.122961 1.937547 6.482265 3.212918 4.163522 1.977283 3.293003 2.627181 4.307071 5.159737 2.875023 4.584112 5.468233 5.395590 2.405994 3.842714 2.505945 5.118845 4.745123 5.829661 0.000000 8.049378 3.535895 2.027868 0.997528 5.609101 4.605041 8.633641 4.613272 6.486478 2.408746 1.981686 3.196571 3.206627 4.503048 5.099289 5.675571 6.938282 7.409645 3.374934 2.572306 3.134142 3.458799 4.673899 4.790202 2.926630 0.000000 2.689308 2.265234 5.050357 5.184344 2.456119 4.462293 4.612950 2.118958 3.833400 3.776146 4.193199 2.688182 3.157525 2.994597 3.410009 1.096350 2.177614 3.506685 3.751702 4.864460 3.457328 3.833866 2.945747 4.080387 5.094943 5.610614 0.000000 4.513054 5.666805 5.240870 7.320469 6.969600 2.547181 2.536768 3.276441 1.025793 5.011256 6.490779 4.523120 6.612278 6.737646 2.063216 3.765331 3.328603 2.098495 4.643340 7.030323 4.651003 7.589759 5.996902 7.721058 4.441855 7.036121 4.858740 0.000000 4.629615 3.740068 6.459469 5.685147 0.989681 6.857407 6.994271 4.726938 6.474148 5.020657 4.562209 4.709272 3.284741 2.028113 5.992084 3.969506 4.725430 6.057443 4.815512 4.681535 5.684464 3.575516 2.471567 2.365286 6.890792 6.449252 3.080220 7.453307 0.000000 C9H11FN2O6 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 0 251.10450319999984 AuxInfo=1/0/N:16,14,17,13,11,10,18,12,15,1,9,8,5,4,3,7,6,2/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:29FOOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s8;s1s16;s7s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6582886 0.3010228 0.2190481 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= 8515 NPrTT= 44367 LenC2= 7673 LenP2D= 25596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1008.70597800820 -1008.22303171490 0.482946293306 -1008.76376412132 -0.540732406419 -1009.06124023831 -0.297476116998 -1009.07022164641 -0.008981408093 -1009.07386974624 -0.003648099833 -1009.07429345061 -0.000423704373 -1009.07443692523 -0.000143474617 -1009.07445429783 -0.000017372605 -1009.07445558199 -0.000001284157 -1009.07447091747 -0.000015335473 -1009.07447120967 -0.000000292207 -1009.07447112178 0.000000087897 -1009.07447134662 -0.000000224847 -1009.07447137332 -0.000000026694 -1009.07447137531 -0.000000001990 -1009.07447137544 -0.000000000134 -1009.07447137544 -0.000000000004 -1009.07447137545 -0.000000000009 -1009.07447138 19 1.004775414855e+03 -5.252941088841e+03 1.796704506799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 4160749568 MDV= 3950408633 LenX= 3950408633 LenY= 3950367388 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= 20503 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388094. 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= 20503 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= 1.01D-14 1.11D-09 XBig12= 3.71D+02 1.36D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 2.22D+02 2.06D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 7.27D-01 1.14D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 4.45D-04 4.09D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 1.52D-07 2.76D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 1.35D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 2.07D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.316 7.485 136.796 7.036 0.448 78.819 334.060 34.611 252.652 29.411 -5.647 135.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395.800S 2017-04-16T19:46:24.000+02:00 -24.29865 -18.80565 -18.79243 -18.78696 -18.78583 -18.77123 -18.76991 -14.10099 -14.08331 -10.08025 -10.04594 -10.02710 -10.01836 -9.99194 -9.99096 -9.98438 -9.98347 -9.98192 -1.13036 -1.02362 -0.99838 -0.98213 -0.96621 -0.95746 -0.93740 -0.92500 -0.88063 -0.76012 -0.74419 -0.71409 -0.66200 -0.65837 -0.61840 -0.58360 -0.56969 -0.54647 -0.53595 -0.51213 -0.49972 -0.48953 -0.47641 -0.47184 -0.46309 -0.45813 -0.43976 -0.43740 -0.42292 -0.41263 -0.40837 -0.40242 -0.38812 -0.38295 -0.37077 -0.36159 -0.34747 -0.33844 -0.33166 -0.31973 -0.30936 -0.29540 -0.27619 -0.27425 -0.26056 -0.25437 -0.24778 -0.24021 -0.23661 -0.22760 -0.09970 -0.06719 -0.00616 0.00497 0.01051 0.03467 0.04117 0.04382 0.05871 0.07158 0.07534 0.08604 0.09658 0.10384 0.10715 0.11494 0.12285 0.12615 0.13132 0.13659 0.15763 0.16868 0.17872 0.18436 0.18759 0.20116 0.20780 0.21058 0.22335 0.23714 0.24313 0.24928 0.26200 0.27091 0.28201 0.28982 0.29630 0.30725 0.32101 0.32226 0.33133 0.33729 0.34439 0.35198 0.35711 0.37917 0.38812 0.40002 0.40497 0.41425 0.42831 0.43930 0.44864 0.45180 0.47711 0.48735 0.49204 0.50362 0.51356 0.52354 0.55080 0.58496 0.60502 0.61939 0.62827 0.63760 0.66628 0.68100 0.73377 0.74359 0.74809 0.74893 0.76965 0.77420 0.78208 0.79055 0.80404 0.80729 0.81358 0.84784 0.86751 0.88089 0.89344 0.91025 0.92155 0.92421 0.92821 0.94590 0.96433 0.96683 0.98747 1.00164 1.02077 1.03060 1.04900 1.06739 1.08326 1.10105 1.11117 1.13242 1.14492 1.17030 1.18736 1.19882 1.26166 1.30811 1.34991 1.41673 1.49969 1.63116 1.64691 1.68246 1.69715 1.76069 1.79881 1.92338 22.25056 22.34898 22.41061 22.47576 22.49609 22.53506 22.57925 22.61061 22.63921 31.41972 31.45001 41.44909 41.49878 41.50946 41.53227 41.53949 41.54316 52.96853 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 F O O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.161289 -0.256975 -0.466779 -0.438688 -0.444853 -0.313884 -0.212925 -0.182575 -0.405486 -0.191381 -0.138211 -0.071613 -0.049869 -0.361726 0.272586 -0.184961 0.174271 0.105448 0.239307 0.227341 0.293486 0.290064 0.197637 0.222681 0.397005 0.377541 0.353867 0.371078 0.358905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O O O O O N N C C C C C C C C C -0.161289 -0.256975 -0.069774 -0.061147 -0.085949 -0.313884 -0.212925 -0.182575 -0.034408 0.047926 0.089130 0.221873 0.240195 0.058592 0.272586 0.168905 0.174271 0.105448 0.00000 -1.12687888e+00 3.59309136e-01 1.20718107e+00 1.75316036e+02 7.48520030e+00 1.36796057e+02 7.03623825e+00 4.47591135e-01 7.88188582e+01 -9.3013 -5.8256 -0.0004 0.0004 0.0005 7.0086 37.6233 47.4685 64.3967 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 37.5173 47.4660 64.3901 89.5479 115.7392 141.9353 158.7914 184.2187 185.3036 243.8809 267.9994 278.4693 289.3155 296.4658 319.8498 333.3718 369.9622 383.6794 385.9901 417.3227 458.9340 476.7668 514.7159 540.9065 591.7810 622.7028 663.9630 672.5449 694.1132 709.2943 712.5751 735.5166 774.5053 776.9657 799.6509 866.8650 894.2320 933.1483 962.9103 974.0412 990.9132 1028.7552 1040.5144 1052.8640 1067.6639 1075.8979 1094.4341 1116.4878 1175.8246 1195.7974 1215.3242 1229.2321 1237.9782 1254.2508 1255.6084 1281.2385 1310.5456 1318.5902 1323.8105 1336.1574 1353.1049 1364.8375 1381.4768 1384.2140 1409.6148 1417.6871 1468.9386 1607.3877 1634.5735 1662.9918 2934.2768 2973.7783 2993.9734 2996.5687 3034.7289 3102.8857 3143.8087 3391.5695 3464.3641 3520.3980 3578.7534 7.0274 7.0714 8.1390 7.5125 4.7965 8.5540 5.3947 5.4794 6.6575 6.6840 5.4786 1.4071 3.6537 4.3480 8.4028 6.4636 7.8015 5.9077 9.8671 3.9085 8.5795 1.6496 1.9822 5.0285 6.4780 4.7794 1.3449 3.1601 2.1600 5.2518 9.5814 7.2909 2.0986 5.2034 3.9373 3.3907 3.5075 1.3470 4.4992 2.0819 3.1257 3.7922 7.2316 3.9663 4.1690 2.5709 3.2365 7.3996 1.1540 1.1755 4.9903 1.2870 1.2152 2.0046 1.2333 1.2470 1.3607 1.6176 1.3052 1.2047 1.6709 1.8668 1.6613 1.5157 4.6196 1.4821 1.0779 5.7861 9.6895 6.7521 1.0581 1.0853 1.0969 1.0914 1.0867 1.0887 1.0955 1.0651 1.0648 1.0773 1.0668 0.0058 0.0094 0.0199 0.0355 0.0379 0.1015 0.0801 0.1096 0.1347 0.2342 0.2318 0.0643 0.1802 0.2252 0.5065 0.4232 0.6291 0.5124 0.8661 0.4011 1.0647 0.2209 0.3094 0.8668 1.3366 1.0919 0.3493 0.8422 0.6131 1.5567 2.8664 2.3239 0.7417 1.8507 1.4834 1.5012 1.6525 0.6910 2.4578 1.1637 1.8083 2.3646 4.6130 2.5905 2.7999 1.7534 2.2841 5.4346 0.9400 0.9903 4.3427 1.1458 1.0973 1.8580 1.1456 1.2061 1.3769 1.6570 1.3477 1.2672 1.8024 2.0489 1.8680 1.7110 5.4082 1.7550 1.3704 8.8080 15.2532 11.0020 5.3675 5.6545 5.7929 5.7739 5.8964 6.1759 6.3796 7.2187 7.5296 7.8661 8.0500 0.9212 1.8936 4.6694 4.3778 7.3812 3.6264 9.0059 7.2854 4.8665 19.4292 7.2542 134.3945 20.0529 9.7262 6.5963 11.9753 1.3743 6.3223 11.7014 6.5679 27.5994 121.6835 50.7141 33.9074 13.8824 13.3238 102.7635 19.4558 6.1354 32.0135 3.6993 3.0715 130.8599 38.5545 28.0070 1.7931 2.2754 43.9696 50.1494 36.7309 73.6356 53.4899 118.0680 79.9027 84.3743 22.7840 34.0801 76.5642 3.0939 30.5499 31.2315 35.5754 153.1155 129.1568 10.6585 8.1044 29.1379 39.4423 24.0460 38.3415 8.9433 55.0001 21.9941 124.0470 58.1548 3.4059 6.7147 374.4322 43.2813 573.7898 45.9876 18.7795 73.1424 55.6634 10.6591 13.4281 69.6917 198.7741 42.3059 69.4231 10.3316 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.13 0.07 0.14 -0.08 -0.09 -0.10 -0.04 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