Gaussian 09 GINC-KIMIK2064 CBGUSER 000032986 EM64L-G09RevD.01 2-May-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 162.12379999999996 0 1 AuxInfo=1/0/N:8,9,10,6,12,11,13,5,4,3,7,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3/rA:32ONCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s6;s2;s2;s7;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-947.inp" -scrdir="/scratch/" chk=000032986.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032986 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 7 13 4 9 10 4 5 6 14 15 16 7 17 18 8 19 20 11 21 22 23 24 25 26 27 28 29 12 30 13 31 32 1.3408 1.3589 1.4586 1.4638 1.4638 1.5457 1.5498 1.5467 1.0972 1.0987 1.0975 1.5109 1.0968 1.0978 1.5221 1.0975 1.0959 1.3474 1.0937 1.0937 1.0952 1.0957 1.0961 1.0957 1.0939 1.0968 1.0963 1.4153 1.0803 1.3755 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 4 4 9 4 4 4 5 5 6 2 2 2 3 3 15 3 3 3 7 7 17 3 3 3 8 8 19 1 1 5 6 6 6 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 7 7 12 11 11 13 1 1 12 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 9 10 10 5 6 14 6 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 12 32 32 105.025 110.5972 110.5979 110.3087 112.91 113.4114 108.5136 108.7103 106.9451 105.9199 113.5727 110.3796 109.2915 108.889 108.4503 105.9606 113.4558 110.3235 110.2547 109.1059 106.5789 106.8507 113.9798 109.1753 110.3018 108.6217 108.7457 105.6734 114.7035 113.4523 131.8442 111.735 111.945 109.6602 108.5988 107.3603 107.3414 110.5844 112.1958 110.5833 108.382 106.5165 108.377 112.1939 110.2363 112.3235 105.119 108.9305 107.6954 104.8361 127.6392 127.5247 106.1197 127.6081 126.2723 110.567 115.6302 133.8028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 1 1 5 5 7 7 30 30 11 11 31 31 1 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 7 7 13 13 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 5 11 12 32 3 15 16 3 15 16 24 25 26 24 25 26 27 28 29 27 28 29 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 11 1 11 1 11 21 22 23 21 22 23 21 22 23 12 30 12 30 13 31 13 31 1 32 1 32 -179.9916 -0.0047 0.0085 179.9945 -176.8923 60.4999 -55.6564 60.6046 -62.0033 -178.1595 59.3442 -61.7903 177.0823 -177.9839 60.8816 -60.2458 -68.9841 174.2323 54.1284 168.3444 51.5608 -68.5431 177.4957 -59.0782 55.79 53.2681 176.6943 -68.4375 -64.1318 59.2944 174.1625 77.5539 -45.2108 -162.9969 -155.6793 81.556 -36.2301 -41.7298 -164.4945 77.7195 62.8619 -175.4904 -59.793 -63.6163 58.0313 173.7288 -178.236 -56.5883 59.1091 55.7776 -124.2062 179.2116 -0.7721 -65.7509 114.2653 -61.6119 60.4472 179.472 176.4348 -61.5061 57.5187 61.8902 -176.0507 -57.0259 -0.0007 -179.9579 179.9832 0.026 0.0058 -179.9736 179.9631 -0.0163 -0.0091 -179.9916 179.9707 -0.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6400 LenP2D= 21455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.21D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00241 0.00350 0.00400 0.00529 0.00646 0.00833 0.00871 0.01584 0.02105 0.02308 0.02374 0.02491 0.02537 0.02680 0.03364 0.03628 0.03875 0.04233 0.04656 0.04871 0.05009 0.05352 0.05459 0.05479 0.05652 0.07034 0.07086 0.07491 0.07555 0.08799 0.09553 0.09669 0.12423 0.13030 0.13066 0.14852 0.15875 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16049 0.16059 0.16078 0.16247 0.17275 0.17498 0.17743 0.18094 0.21888 0.22095 0.22316 0.22846 0.24361 0.27657 0.28072 0.28220 0.29700 0.30801 0.32059 0.33762 0.33916 0.33929 0.33985 0.33997 0.34046 0.34092 0.34134 0.34138 0.34161 0.34178 0.34213 0.34303 0.34375 0.34536 0.34618 0.35822 0.35972 0.36024 0.36325 0.36541 0.37120 0.38114 0.45668 0.48844 0.52154 0.55667 RFO step: Lambda=-8.54747979D-08. 1 2 0.00085627 0.00000046 0.00000035 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.68030 2.66343 2.80371 2.79107 2.79152 2.92702 2.95054 2.93361 2.09509 2.11923 2.09383 2.83206 2.08992 2.09632 2.92116 2.09696 2.09041 2.62040 2.08849 2.08982 2.08902 2.08797 2.11769 2.08854 2.08481 2.08790 2.11732 2.74200 2.05708 2.61265 2.05672 2.05282 1.86638 1.95133 1.97579 1.94639 1.92253 1.96584 1.89451 1.94932 1.85404 1.87264 1.98713 1.94356 1.87368 1.89718 1.89754 1.85990 1.99916 1.92339 1.88405 1.87890 1.91170 1.86204 2.01501 1.89309 1.87910 1.90481 1.89471 1.87211 2.03465 1.89831 2.35000 1.94343 1.95661 1.92631 1.88739 1.87263 1.87405 1.91534 1.98045 1.91448 1.88374 1.88493 1.88225 1.92940 1.90949 1.97249 1.87956 1.88342 1.88672 1.87963 2.19244 2.21112 1.86410 2.21527 2.20381 1.91635 2.01892 2.34791 3.12506 0.00261 -0.00244 3.14154 -2.89125 1.23958 -0.79008 1.17594 -0.97642 -3.00607 0.98999 -1.11879 3.05814 -3.06139 1.11301 -0.99324 -1.06433 -3.13134 1.04873 3.00026 0.93325 -1.16987 -3.11070 -0.93330 1.08477 0.98355 -3.12224 -1.10417 -1.08749 1.08991 3.10798 1.17207 -0.94939 -2.97669 -2.91281 1.24891 -0.77838 -0.87640 -2.99786 1.25803 1.12403 -3.01588 -0.99537 -1.05027 1.09300 3.11351 -3.07537 -0.93210 1.08841 1.02693 -2.14013 -3.11060 0.00552 -1.09240 2.02372 -1.07126 1.04587 3.13408 3.07488 -1.09117 0.99703 1.03970 -3.12635 -1.03815 -0.00181 3.14116 -3.11934 0.02363 0.00030 -3.14111 3.14050 -0.00092 0.00134 3.13992 -3.14043 -0.00185 -0.00006 -0.00001 0.00003 0.00005 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00008 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00003 -0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00005 -0.00002 0.00006 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00007 -0.00001 -0.00030 -0.00029 -0.00026 -0.00022 -0.00021 -0.00019 0.00003 0.00004 0.00001 -0.00005 -0.00004 -0.00007 -0.00016 -0.00015 -0.00015 -0.00008 -0.00007 -0.00006 0.00045 0.00043 0.00041 0.00049 0.00047 0.00045 0.00044 0.00042 0.00041 0.00014 0.00019 0.00016 0.00013 0.00018 0.00014 0.00015 0.00020 0.00017 -0.00023 -0.00025 -0.00023 -0.00018 -0.00019 -0.00017 -0.00020 -0.00021 -0.00019 -0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00005 -0.00002 0.00003 -0.00004 -0.00010 -0.00005 -0.00002 0.00003 0.00010 0.00003 0.00006 -0.00002 -0.00007 -0.00008 0.00004 0.00010 0.00009 -0.00005 0.00005 -0.00005 0.00003 0.00006 0.00003 -0.00008 0.00005 0.00000 0.00006 0.00001 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0.00097 0.00096 0.00099 0.00086 0.00085 0.00066 0.00091 0.00069 0.00094 0.00064 0.00088 0.00060 0.00046 0.00055 0.00078 0.00064 0.00074 0.00054 0.00040 0.00050 0.00036 -0.00006 0.00013 -0.00029 -0.00055 -0.00015 -0.00012 0.00028 0.00053 0.00021 0.00013 -0.00019 -0.00015 -0.00011 0.00004 0.00011 0.00010 -0.00003 0.00003 -0.00005 0.00002 0.00009 0.00004 -0.00005 0.00005 0.00000 0.00004 0.00002 -0.00001 0.00016 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00006 -0.00007 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00006 -0.00004 -0.00012 -0.00003 -0.00002 0.00005 0.00004 0.00008 -0.00013 0.00003 0.00001 -0.00009 0.00013 0.00008 0.00006 -0.00004 -0.00002 0.00003 0.00007 -0.00009 -0.00012 -0.00012 -0.00008 0.00003 0.00020 0.00010 0.00013 0.00001 -0.00014 -0.00001 -0.00013 0.00012 -0.00004 -0.00002 0.00009 -0.00002 -0.00006 -0.00006 -0.00001 0.00015 0.00001 -0.00010 -0.00004 -0.00006 0.00024 -0.00003 0.00001 -0.00004 0.00007 -0.00003 -0.00003 0.00001 0.00002 0.00007 0.00012 -0.00019 0.00017 -0.00003 -0.00039 -0.00007 0.00003 0.00023 0.00011 -0.00001 0.00020 0.00008 -0.00050 -0.00043 -0.00036 -0.00041 -0.00034 -0.00027 0.00125 0.00104 0.00109 0.00116 0.00096 0.00100 0.00064 0.00051 0.00063 0.00069 0.00055 0.00067 0.00062 0.00048 0.00060 0.00021 0.00017 0.00031 0.00012 0.00008 0.00023 0.00027 0.00023 0.00037 0.00078 0.00064 0.00065 0.00092 0.00077 0.00079 0.00079 0.00065 0.00066 0.00065 0.00091 0.00065 0.00091 0.00059 0.00085 0.00062 0.00047 0.00057 0.00084 0.00069 0.00080 0.00059 0.00044 0.00055 0.00041 -0.00008 0.00016 -0.00033 -0.00064 -0.00019 -0.00014 0.00031 0.00064 0.00023 0.00019 -0.00021 2.68015 2.66333 2.80375 2.79119 2.79162 2.92699 2.95057 2.93356 2.09511 2.11932 2.09387 2.83201 2.08997 2.09633 2.92120 2.09698 2.09040 2.62056 2.08851 2.08982 2.08901 2.08797 2.11774 2.08854 2.08479 2.08788 2.11738 2.74193 2.05707 2.61262 2.05675 2.05281 1.86637 1.95139 1.97586 1.94635 1.92241 1.96581 1.89449 1.94937 1.85409 1.87272 1.98700 1.94359 1.87369 1.89708 1.89767 1.85999 1.99922 1.92334 1.88402 1.87892 1.91176 1.86195 2.01489 1.89297 1.87902 1.90484 1.89491 1.87221 2.03479 1.89832 2.34986 1.94342 1.95648 1.92643 1.88735 1.87261 1.87414 1.91532 1.98039 1.91442 1.88373 1.88507 1.88226 1.92929 1.90945 1.97243 1.87979 1.88339 1.88674 1.87958 2.19251 2.21109 1.86407 2.21528 2.20384 1.91642 2.01904 2.34772 3.12523 0.00258 -0.00283 3.14146 -2.89122 1.23981 -0.78996 1.17594 -0.97622 -3.00599 0.98949 -1.11923 3.05777 -3.06180 1.11267 -0.99352 -1.06308 -3.13029 1.04982 3.00143 0.93421 -1.16886 -3.11006 -0.93280 1.08540 0.98424 -3.12169 -1.10349 -1.08687 1.09039 3.10859 1.17228 -0.94923 -2.97637 -2.91269 1.24899 -0.77816 -0.87613 -2.99764 1.25840 1.12481 -3.01524 -0.99472 -1.04936 1.09377 3.11430 -3.07458 -0.93145 1.08907 1.02758 -2.13922 -3.10996 0.00643 -1.09181 2.02457 -1.07065 1.04634 3.13465 3.07572 -1.09048 0.99783 1.04029 -3.12590 -1.03760 -0.00140 3.14108 -3.11918 0.02330 -0.00034 -3.14130 3.14035 -0.00061 0.00197 3.14015 -3.14025 -0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.003953 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.397433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 7 13 4 9 10 4 5 6 14 15 16 7 17 18 8 19 20 11 21 22 23 24 25 26 27 28 29 12 30 13 31 32 1.4184 1.4094 1.4837 1.477 1.4772 1.5489 1.5614 1.5524 1.1087 1.1214 1.108 1.4987 1.1059 1.1093 1.5458 1.1097 1.1062 1.3867 1.1052 1.1059 1.1055 1.1049 1.1206 1.1052 1.1032 1.1049 1.1204 1.451 1.0886 1.3826 1.0884 1.0863 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 4 4 9 4 4 4 5 5 6 2 2 2 3 3 15 3 3 3 7 7 17 3 3 3 8 8 19 1 1 5 6 6 6 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 7 7 12 11 11 13 1 1 12 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 9 10 10 5 6 14 6 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 12 32 32 106.9358 111.8032 113.2046 111.5199 110.1527 112.6343 108.5474 111.6878 106.2288 107.2946 113.854 111.3581 107.3541 108.7004 108.7212 106.5646 114.5437 110.2019 107.9478 107.6528 109.5321 106.6872 115.4515 108.4662 107.6643 109.1375 108.5589 107.2639 116.577 108.7652 134.6452 111.3502 112.1056 110.3694 108.1395 107.2939 107.3752 109.7408 113.4717 109.6915 107.9301 107.9983 107.8448 110.5463 109.4055 113.0152 107.6907 107.9121 108.1014 107.6948 125.6175 126.6877 106.8053 126.9256 126.2692 109.7987 115.6755 134.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 1 1 5 5 7 7 30 30 11 11 31 1 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 7 7 13 13 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 5 11 12 32 3 15 16 3 15 16 24 25 26 24 25 26 27 28 29 27 28 29 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 11 1 11 1 11 21 22 23 21 22 23 21 22 23 12 30 12 30 13 31 13 31 1 32 1 179.0528 0.1493 -0.1396 179.9968 -165.6564 71.0226 -45.268 67.3766 -55.9445 -172.2351 56.7222 -64.1022 175.2183 -175.4049 63.7708 -56.9087 -60.9814 -179.4123 60.0876 171.9024 53.4715 -67.0286 -178.2299 -53.4743 62.1528 56.3533 -178.8911 -63.264 -62.3084 62.4472 178.0743 67.1547 -54.3961 -170.5517 -166.8918 71.5574 -44.5981 -50.2141 -171.7649 72.0795 64.4023 -172.7971 -57.0303 -60.1763 62.6243 178.3911 -176.2059 -53.4053 62.3615 58.8388 -122.6205 -178.2245 0.3162 -62.59 115.9506 -61.3788 59.9242 179.5694 176.1777 -62.5193 57.1258 59.5705 -179.1266 -59.4814 -0.1035 179.9754 -178.7251 1.3538 0.0173 -179.9725 179.9373 -0.0525 0.0766 179.9042 -179.9335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,9,10,6,12,11,13,5,4,3,7,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3/rA:32ONCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s6;s2;s2;s7;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.904190 0.000000 2.963637 2.513998 0.000000 3.839361 1.458611 1.545743 0.000000 2.402875 3.886430 1.549797 2.579985 0.000000 4.182567 3.009937 1.546748 2.584896 2.516391 0.000000 1.340807 4.585297 2.559050 3.267462 1.510887 3.844032 0.000000 5.229232 3.633084 2.573513 3.142038 3.059979 1.522124 4.554745 0.000000 5.974180 1.463781 3.805064 2.402588 4.980019 4.355592 5.539705 4.673931 0.000000 4.720467 1.463827 2.948944 2.402636 4.387207 3.519852 4.808665 4.569952 2.402670 0.000000 2.247492 5.404959 3.714005 4.037131 2.610436 5.049163 1.347391 5.559689 6.100662 5.714577 0.000000 2.247642 6.170949 4.594670 4.949695 3.688381 5.984290 2.189751 6.719600 6.863406 6.178734 1.415271 0.000000 1.358949 5.869822 4.200031 4.809651 3.551514 5.510883 2.142247 6.504000 6.759584 5.608591 2.230652 1.375452 0.000000 2.508479 2.791740 1.097202 2.161072 2.144044 2.127742 2.637632 3.473269 4.144486 2.641191 3.870669 4.430363 3.739634 0.000000 3.491908 2.109715 2.167055 1.098716 2.804845 3.517367 2.954291 4.144052 2.664578 2.676776 3.463841 4.226677 4.204375 2.473929 0.000000 4.494470 2.095177 2.160461 1.097490 2.771741 2.881096 3.635924 2.869472 2.608946 3.353454 4.219691 5.339930 5.431058 3.057058 1.753514 0.000000 3.314932 4.108910 2.187634 2.726760 1.096843 2.941359 2.137920 2.935304 4.986055 4.914247 2.768982 4.085890 4.279785 3.050402 2.983693 2.470393 0.000000 2.687716 4.675065 2.187471 3.507345 1.097798 2.580374 2.105821 3.099886 5.881832 5.077332 3.224475 4.173958 3.885914 2.600638 3.851715 3.685256 1.762474 0.000000 4.102933 3.997506 2.170710 3.517907 2.720106 1.097465 3.957325 2.141989 5.394262 4.256574 5.242681 6.072270 5.461227 2.420600 4.320528 3.869344 3.323166 2.342539 0.000000 4.834272 2.696222 2.183968 2.838832 3.476638 1.095907 4.668586 2.142434 4.050477 3.018430 5.881581 6.716779 6.137519 2.453547 3.816189 3.278582 3.931319 3.612593 1.747936 0.000000 5.686051 3.182716 2.862881 2.848890 3.503312 2.178544 4.909157 1.093716 3.950503 4.372663 5.772259 6.979008 6.885257 3.837033 3.873537 2.327430 3.185286 3.830946 3.067622 2.512166 0.000000 5.073146 4.359922 2.857100 3.540685 2.746048 2.181115 4.232287 1.093681 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13228 0.85932 0.95662 0.86181 1.13572 1.16168 1.17830 0.27849 0.34024 0.27917 1.15937 0.83089 0.83468 0.72990 1.04174 1.07367 0.90859 0.19975 0.24198 0.03089 1.17431 0.81407 0.72342 0.57519 0.85908 0.86919 0.89542 0.01917 0.01054 0.08525 1.17430 0.81413 0.73136 0.63089 0.83891 0.90760 0.90220 0.10712 0.18444 0.15388 1.17422 0.81409 0.72120 0.69288 0.86215 0.89698 0.93446 0.09578 0.16148 0.24119 1.17426 0.81422 0.72368 0.62870 0.90922 0.87830 0.88365 0.13913 0.09627 0.14774 1.17433 0.81392 0.77029 0.29766 0.92383 0.87352 0.77558 -0.02912 0.09555 -0.07192 1.17420 0.81436 0.72562 0.67841 0.91836 0.91082 0.89908 0.22123 0.22070 0.17810 1.17426 0.81427 0.73645 0.67271 0.92313 0.88576 0.88857 0.19342 0.16991 0.17380 1.17424 0.81430 0.73448 0.68559 0.94236 0.91396 0.84605 0.22309 0.20224 0.12312 1.17423 0.81418 0.74436 0.51247 0.87973 0.85496 0.95250 0.11798 0.18665 0.22066 1.17432 0.81421 0.75346 0.46514 0.90082 0.85109 0.89945 0.20043 0.22148 0.00270 1.17435 0.81414 0.76910 0.43934 0.77544 0.83510 0.97702 0.11722 0.18624 0.13659 0.52350 0.22782 0.52020 0.27198 0.52115 0.26236 0.51624 0.24933 0.51466 0.26315 0.51989 0.28468 0.51796 0.25690 0.51634 0.24505 0.51934 0.25301 0.51561 0.26944 0.51740 0.25496 0.51802 0.29065 0.51709 0.25556 0.51917 0.24081 0.51688 0.26242 0.51739 0.28335 0.51490 0.21849 0.51502 0.22900 0.51549 0.22797 0.3562 0.8652 -0.6302 1.1281 -81.1847 -79.1771 -77.0794 -0.0889 -0.3397 1.1762 -2.0376 -0.0300 2.0677 -0.0889 -0.3397 1.1762 55.4582 -0.2234 0.0211 7.4649 28.4132 -0.0787 15.8073 2.5990 5.4539 2.8079 -2735.8768 -1056.8753 -431.2603 46.0337 4.7419 -10.5302 -10.4665 -3.4090 4.7439 -604.7288 -491.1132 -250.4037 2.1549 -2.9938 7.1248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,9,10,6,12,11,13,5,4,3,7,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3/rA:32ONCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s6;s2;s2;s7;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862333 0.000000 3.082238 2.541472 0.000000 3.779482 1.483660 1.548913 0.000000 2.481878 3.896770 1.561360 2.550172 0.000000 4.420585 3.046672 1.552398 2.580664 2.576674 0.000000 1.418353 4.487274 2.574450 3.133450 1.498659 3.920965 0.000000 5.443129 3.743500 2.619544 3.190552 3.137463 1.545811 4.598923 0.000000 5.975591 1.476971 3.836624 2.451630 4.991782 4.301835 5.465772 4.623776 0.000000 4.746426 1.477210 3.101259 2.471944 4.488661 3.736384 4.807383 4.817847 2.442185 0.000000 2.280333 5.304032 3.774377 3.925127 2.662602 5.140536 1.386656 5.599890 6.010581 5.688273 0.000000 2.284294 6.080368 4.711144 4.863754 3.780744 6.161423 2.291577 6.839658 6.797659 6.148485 1.451002 0.000000 1.409429 5.824165 4.361065 4.762898 3.670860 5.777604 2.272196 6.726268 6.753606 5.619843 2.275273 1.382555 0.000000 2.661780 2.806833 1.108673 2.172731 2.152803 2.159262 2.711643 3.535665 4.221316 2.794103 3.996820 4.620582 3.963652 0.000000 3.297455 2.161209 2.184176 1.121449 2.721818 3.536158 2.721399 4.189437 2.827836 2.732645 3.244349 4.015670 4.015806 2.512555 0.000000 4.480285 2.099906 2.174511 1.108009 2.788969 2.839234 3.531612 2.865217 2.557358 3.398383 4.119466 5.265962 5.410564 3.083133 1.787132 0.000000 3.389101 4.163659 2.203080 2.751263 1.105940 2.923334 2.115256 2.913203 5.021325 5.045968 2.809269 4.165233 4.385755 3.077962 2.980801 2.532381 0.000000 2.784182 4.701216 2.176218 3.491959 1.109327 2.676114 2.142020 3.251793 5.904695 5.188725 3.325242 4.308331 4.035284 2.540302 3.772223 3.736729 1.777155 0.000000 4.438047 4.018300 2.175446 3.519539 2.821905 1.109663 4.130851 2.178435 5.350432 4.455120 5.442713 6.369904 5.843802 2.426588 4.343156 3.858860 3.336778 2.474275 0.000000 5.049915 2.651843 2.162354 2.772322 3.514215 1.106197 4.715275 2.168340 3.900215 3.201824 5.929130 6.854923 6.379935 2.472719 3.795504 3.155801 3.899751 3.701184 1.784265 0.000000 5.820281 3.319280 2.912377 2.904209 3.548785 2.203385 4.876161 1.105182 3.888737 4.612853 5.713920 6.989806 7.007464 3.909353 3.918568 2.302593 3.151637 3.953996 3.107585 2.521305 0.000000 5.284912 4.484124 2.913311 3.607628 2.836841 2.213398 4.287245 1.105887 5.333123 5.562361 5.172779 6.487297 6.505945 3.882564 4.430396 3.168831 2.370310 2.819252 2.562550 3.106931 1.790374 0.000000 6.378000 4.491044 3.562626 4.178955 4.131140 2.191156 5.616823 1.105462 5.328776 5.493273 6.659777 7.883645 7.704543 4.341557 5.224437 3.878770 3.945016 4.056550 2.501550 2.506095 1.780407 1.781905 0.000000 6.392707 2.122422 4.039139 2.678229 5.031664 4.324959 5.656204 4.263721 1.104907 3.397219 6.127898 7.092810 7.205677 4.670821 3.190235 2.303515 4.826151 5.938077 5.428531 4.050005 3.347035 4.910593 4.939739 0.000000 5.905584 2.180766 4.298690 2.799966 5.259999 5.067154 5.435840 5.444632 1.120635 2.788130 5.761708 6.406757 6.464817 4.599526 2.720215 2.954277 5.292540 6.267152 6.085506 4.789961 4.724084 6.019981 6.253677 1.799727 0.000000 6.841472 2.122027 4.638858 3.405782 5.930072 4.894644 6.449219 5.251954 1.105210 2.669819 7.057591 7.780673 7.638153 4.901566 3.831846 3.575616 6.018333 6.773213 5.900861 4.270057 4.526249 6.087157 5.793493 1.788002 1.798995 0.000000 4.312129 2.131482 2.777306 2.749102 4.180890 3.305773 4.565308 4.631625 3.399331 1.103235 5.633119 6.045624 5.321964 2.167348 3.094982 3.769649 4.916674 4.683264 3.791268 2.788874 4.684097 5.353929 5.242152 4.230034 3.823997 3.646485 0.000000 5.816890 2.118356 4.077634 3.418616 5.531188 4.445501 5.910619 5.449265 2.638708 1.104868 6.780740 7.215948 6.664336 3.781298 3.748115 4.207585 6.047506 6.188058 5.152907 3.691655 5.173595 6.310673 5.977722 3.640006 3.066677 2.385437 1.782883 0.000000 4.466137 2.175258 3.546713 2.787427 4.687645 4.515889 4.652119 5.596841 2.807588 1.120435 5.341910 5.593905 5.089403 3.144352 2.574207 3.744720 5.272891 5.478809 5.198574 4.161680 5.368795 6.207847 6.382621 3.822181 2.691800 3.148289 1.798012 1.801488 0.000000 3.331415 5.617260 4.241662 4.197072 3.079161 5.490210 2.205879 5.659809 6.131603 6.226716 1.088560 2.275462 3.328626 4.693701 3.577641 4.105011 2.810643 3.785950 5.891846 6.317817 5.651081 5.126879 6.724651 6.070404 5.862960 7.222209 6.295988 7.291588 5.926225 0.000000 3.335411 6.951923 5.751101 5.768554 4.811948 7.213557 3.344154 7.829799 7.532517 7.007487 2.277606 1.088372 2.208245 5.676570 4.840747 6.106024 5.084794 5.345248 7.449165 7.897466 7.918649 7.441757 8.888337 7.815092 7.020216 8.516507 6.983623 8.044939 6.351828 2.755236 0.000000 2.119740 6.436170 5.096260 5.536337 4.572745 6.465075 3.273443 7.548941 7.399132 5.998799 3.354682 2.279876 1.086306 4.504243 4.794429 6.292848 5.381269 4.829690 6.444692 6.974063 7.872151 7.395663 8.482339 7.961975 7.085166 8.199383 5.622046 6.973504 5.396500 4.392013 2.790064 0.000000 1.0573757 0.4517071 0.3765566 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6384 LenP2D= 21332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.30D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -559.428415171984 -559.511384139710 -0.082968967726 -559.692772107805 -0.181387968095 -559.700910639473 -0.008138531668 -559.720915271553 -0.020004632081 -559.721569884691 -0.000654613138 -559.721587882370 -0.000017997680 -559.721593093520 -0.000005211150 -559.721767477688 -0.000174384168 -559.721767707463 -0.000000229776 -559.721767731415 -0.000000023951 -559.721767770231 -0.000000038817 -559.721767774683 -0.000000004451 -559.721767774818 -0.000000000136 -559.721767774832 -0.000000000014 -559.721767774822 0.000000000010 -559.721767775 16 5.577783220321e+02 -2.961193863037e+03 1.014222686816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40139726e-01 3.40404184e-01 -2.47941870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005144547 0.000458088 0.033543773 -0.007254318 -0.002597969 0.005306978 -0.003192317 -0.009113571 0.006443222 0.006874778 -0.017027964 -0.000935637 0.009775190 0.012167348 -0.003332861 -0.001837035 0.004604853 -0.000606887 -0.072233854 -0.050337151 -0.029267910 -0.004549913 -0.004265891 -0.000996865 -0.009201662 -0.005159744 -0.001492635 -0.011985253 -0.000657024 0.008644308 0.011438330 0.003975007 -0.026740519 0.022586339 0.016164048 0.004822538 0.037468180 0.028976292 0.017511238 0.003765923 0.003918269 0.004318456 0.012326107 0.009798842 -0.002431131 -0.003671505 -0.002632681 -0.005793018 0.000632123 -0.000901600 -0.005201802 -0.003606423 -0.006837531 0.004430702 0.006013492 -0.003073159 0.004884247 -0.005357873 0.005167650 0.001547904 -0.003424184 0.003890743 -0.004352661 0.005287151 -0.003462420 -0.004427542 -0.004729585 -0.005668752 0.000718727 0.000641763 -0.003775702 -0.005318339 0.007840668 0.012302293 -0.004558209 -0.004311191 0.002545022 0.003846873 0.004016325 -0.005400871 0.002142711 -0.005561276 0.003408056 -0.000701220 0.011446792 0.009611747 0.000232334 -0.001684204 -0.001533010 -0.003633425 0.004253567 0.002855453 -0.000936639 0.003378411 0.002601330 0.002333290 0.072233854 0.013162470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -559.739181558895 -559.739206359644 -0.000024800748 -559.739205859994 0.000000499649 -559.739206529569 -0.000000669575 -559.739206549794 -0.000000020225 -559.739206552537 -0.000000002743 -559.739206552611 -0.000000000074 -559.739206552613 -0.000000000002 -559.739206553 8 5.568283789185e+02 -2.936831902453e+03 1.002724776487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.818044 -13.982673 -9.951786 -9.944888 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85927 0.95721 0.89589 1.11066 1.14094 1.16496 0.30694 0.35138 0.32748 1.15940 0.83093 0.83168 0.73581 1.03268 1.06511 0.91057 0.21467 0.25257 0.05559 1.17435 0.81407 0.72435 0.58024 0.84884 0.86260 0.89497 0.01394 0.02123 0.09650 1.17436 0.81414 0.72929 0.65100 0.83872 0.88869 0.89474 0.11379 0.16024 0.14028 1.17424 0.81413 0.72086 0.69310 0.86163 0.89243 0.93210 0.08639 0.15762 0.23604 1.17430 0.81424 0.72194 0.64372 0.90056 0.87813 0.87411 0.13958 0.09862 0.13497 1.17449 0.81394 0.77112 0.35036 0.90021 0.85858 0.74939 -0.01226 0.08654 -0.06654 1.17425 0.81439 0.72407 0.68945 0.91138 0.90483 0.88746 0.22321 0.22627 0.17496 1.17431 0.81432 0.73482 0.68076 0.90609 0.89329 0.87102 0.18998 0.18581 0.16270 1.17429 0.81434 0.73335 0.69151 0.93619 0.89735 0.84195 0.21831 0.19204 0.12744 1.17432 0.81421 0.74595 0.53871 0.85746 0.84283 0.93954 0.12856 0.18968 0.21329 1.17437 0.81426 0.75412 0.47521 0.88432 0.84647 0.89461 0.19567 0.21512 0.00830 1.17445 0.81417 0.77096 0.45737 0.76579 0.81555 0.96226 0.12393 0.18038 0.12050 0.51764 0.24809 0.51096 0.27798 0.51667 0.28171 0.51117 0.25993 0.50888 0.26792 0.51464 0.29635 0.51130 0.25935 0.51223 0.26096 0.51401 0.26579 0.51112 0.27326 0.51408 0.26347 0.50877 0.30391 0.51344 0.26650 0.51531 0.25307 0.51337 0.26997 0.50817 0.30048 0.51236 0.23117 0.51113 0.23986 0.51110 0.23437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.247135 -0.089019 -0.031100 -0.405248 -0.568530 -0.380168 0.374176 -0.730268 -0.613092 -0.626784 -0.444555 -0.262441 -0.185359 0.234263 0.211058 0.201617 0.228900 0.223194 0.189008 0.229354 0.226810 0.220202 0.215622 0.222454 0.187317 0.220066 0.231618 0.216663 0.191349 0.256477 0.249017 0.254535 0.00000 7.86124967e-02 2.78324916e-01 -3.25614364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1998 0.7074 -0.8276 1.1070 -80.4759 -78.9330 -77.7579 1.2436 -0.2783 1.4279 -1.4203 0.1226 1.2977 1.2436 -0.2783 1.4279 52.9896 -2.6140 -2.4964 8.9172 30.0987 -1.3535 15.9739 2.2499 5.2178 2.4418 -2720.4755 -1123.8611 -444.4507 33.5235 13.4436 -39.4946 -25.0576 -2.7261 -12.0225 -608.7984 -497.6306 -262.6311 1.6435 -0.9836 -1.8405 0 -559.7392066 8.29E-9 3.268E-5 -1.0559285,0.0911418,0.9647867,0.9245592,-0.2069031,1.0616163 C01 [X(C11H19N1O1)] 0.0786125 0.2783249 -0.3256144 @ 0.000006819 -0.000016115 -0.000036245 -0.000002308 -0.000040540 0.000018177 -0.000062446 -0.000016909 0.000031327 0.000027691 -0.000056654 -0.000036896 0.000079920 0.000063328 -0.000024945 -0.000018630 0.000000582 0.000006666 -0.000037393 -0.000020369 0.000159360 0.000006572 -0.000035730 -0.000009789 -0.000068111 0.000018768 -0.000057235 -0.000045846 0.000017667 0.000088321 0.000044527 0.000095721 -0.000047764 -0.000020243 -0.000061157 0.000037542 -0.000040051 0.000017733 -0.000029592 0.000004051 0.000008658 0.000006542 0.000018935 0.000011672 0.000006806 -0.000015662 -0.000003395 -0.000011022 0.000000249 -0.000017794 -0.000007375 -0.000010455 -0.000003952 0.000003756 0.000018868 0.000002152 -0.000004327 0.000012172 0.000009144 -0.000010009 0.000010582 -0.000001497 -0.000007862 0.000018164 0.000011805 0.000004669 0.000008036 0.000004321 -0.000012830 0.000023702 -0.000009383 -0.000007097 0.000008074 0.000004095 -0.000010310 0.000010966 -0.000010244 0.000001587 0.000017238 -0.000007706 -0.000031337 -0.000004798 -0.000009552 -0.000035106 0.000000647 0.000008706 -0.000007889 0.000011373 0.000004763 0.000014009 0.000003493 0.000016436 0.000007400 -0.000006137 0.000015445 0.000001468 162.12379999999996 AuxInfo=1/0/N:8,9,10,6,12,11,13,5,4,3,7,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3/rA:32ONCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s6;s2;s2;s7;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000032986 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:8,9,10,6,12,11,13,5,4,3,7,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3/rA:32ONCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s6;s2;s2;s7;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12345.inp" -scrdir="/scratch/" chk=000032986-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032986 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000076 0.081488 0.030591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.483581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.5395511426 168 388 168 50 50 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,9,10,6,12,11,13,5,4,3,7,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3/rA:32ONCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s6;s2;s2;s7;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862333 0.000000 3.082238 2.541472 0.000000 3.779483 1.483659 1.548914 0.000000 2.481877 3.896770 1.561360 2.550172 0.000000 4.420585 3.046671 1.552398 2.580664 2.576674 0.000000 1.418353 4.487274 2.574449 3.133450 1.498658 3.920965 0.000000 5.443130 3.743500 2.619544 3.190552 3.137464 1.545811 4.598923 0.000000 5.975591 1.476970 3.836623 2.451629 4.991781 4.301834 5.465771 4.623775 0.000000 4.746426 1.477210 3.101259 2.471944 4.488660 3.736384 4.807383 4.817847 2.442185 0.000000 2.280334 5.304032 3.774377 3.925128 2.662602 5.140537 1.386656 5.599890 6.010581 5.688273 0.000000 2.284294 6.080368 4.711144 4.863755 3.780744 6.161424 2.291577 6.839658 6.797659 6.148485 1.451002 0.000000 1.409429 5.824164 4.361065 4.762898 3.670859 5.777604 2.272196 6.726268 6.753605 5.619843 2.275272 1.382554 0.000000 2.661780 2.806833 1.108674 2.172732 2.152802 2.159262 2.711642 3.535665 4.221316 2.794103 3.996820 4.620582 3.963651 0.000000 3.297455 2.161209 2.184176 1.121449 2.721817 3.536158 2.721399 4.189437 2.827835 2.732644 3.244349 4.015671 4.015806 2.512555 0.000000 4.480284 2.099906 2.174510 1.108008 2.788969 2.839233 3.531611 2.865217 2.557358 3.398383 4.119466 5.265962 5.410563 3.083132 1.787131 0.000000 3.389101 4.163658 2.203079 2.751264 1.105940 2.923335 2.115255 2.913203 5.021324 5.045968 2.809269 4.165233 4.385754 3.077961 2.980801 2.532380 0.000000 2.784181 4.701216 2.176217 3.491959 1.109327 2.676114 2.142019 3.251794 5.904694 5.188725 3.325242 4.308331 4.035283 2.540301 3.772222 3.736728 1.777155 0.000000 4.438048 4.018300 2.175446 3.519540 2.821906 1.109663 4.130851 2.178435 5.350431 4.455120 5.442714 6.369904 5.843802 2.426587 4.343155 3.858859 3.336778 2.474275 0.000000 5.049915 2.651843 2.162354 2.772322 3.514215 1.106197 4.715274 2.168340 3.900215 3.201824 5.929131 6.854923 6.379935 2.472719 3.795504 3.155800 3.899751 3.701184 1.784265 0.000000 5.820280 3.319279 2.912376 2.904209 3.548785 2.203385 4.876161 1.105183 3.888737 4.612853 5.713920 6.989806 7.007463 3.909353 3.918567 2.302593 3.151636 3.953996 3.107585 2.521305 0.000000 5.284912 4.484125 2.913311 3.607628 2.836842 2.213398 4.287244 1.105887 5.333123 5.562361 5.172779 6.487297 6.505944 3.882564 4.430396 3.168832 2.370310 2.819252 2.562551 3.106931 1.790374 0.000000 6.378000 4.491044 3.562625 4.178955 4.131140 2.191156 5.616823 1.105461 5.328775 5.493273 6.659777 7.883645 7.704543 4.341556 5.224436 3.878770 3.945017 4.056551 2.501550 2.506095 1.780408 1.781905 0.000000 6.392707 2.122422 4.039139 2.678229 5.031664 4.324959 5.656204 4.263721 1.104907 3.397219 6.127898 7.092811 7.205677 4.670821 3.190235 2.303516 4.826150 5.938077 5.428530 4.050005 3.347035 4.910593 4.939738 0.000000 5.905584 2.180766 4.298690 2.799965 5.259999 5.067154 5.435839 5.444633 1.120635 2.788130 5.761708 6.406757 6.464817 4.599526 2.720215 2.954277 5.292540 6.267151 6.085506 4.789961 4.724084 6.019981 6.253677 1.799727 0.000000 6.841473 2.122028 4.638859 3.405782 5.930073 4.894644 6.449220 5.251955 1.105211 2.669820 7.057591 7.780673 7.638153 4.901567 3.831846 3.575617 6.018333 6.773213 5.900861 4.270058 4.526249 6.087158 5.793493 1.788003 1.798996 0.000000 4.312130 2.131483 2.777307 2.749102 4.180890 3.305773 4.565308 4.631625 3.399331 1.103235 5.633120 6.045624 5.321964 2.167348 3.094982 3.769648 4.916674 4.683263 3.791267 2.788874 4.684097 5.353929 5.242152 4.230034 3.823997 3.646486 0.000000 5.816891 2.118357 4.077635 3.418616 5.531189 4.445501 5.910619 5.449266 2.638708 1.104868 6.780740 7.215948 6.664337 3.781299 3.748115 4.207585 6.047507 6.188059 5.152907 3.691655 5.173595 6.310674 5.977722 3.640006 3.066678 2.385437 1.782884 0.000000 4.466137 2.175257 3.546713 2.787427 4.687644 4.515889 4.652120 5.596841 2.807587 1.120435 5.341910 5.593906 5.089403 3.144353 2.574207 3.744720 5.272890 5.478808 5.198574 4.161679 5.368794 6.207847 6.382620 3.822181 2.691800 3.148289 1.798013 1.801487 0.000000 3.331416 5.617260 4.241663 4.197073 3.079161 5.490210 2.205880 5.659810 6.131603 6.226717 1.088560 2.275463 3.328626 4.693702 3.577642 4.105011 2.810643 3.785951 5.891847 6.317817 5.651081 5.126879 6.724652 6.070404 5.862961 7.222210 6.295989 7.291589 5.926226 0.000000 3.335411 6.951923 5.751101 5.768555 4.811948 7.213557 3.344155 7.829799 7.532516 7.007487 2.277606 1.088372 2.208245 5.676570 4.840747 6.106023 5.084794 5.345248 7.449166 7.897466 7.918648 7.441757 8.888337 7.815092 7.020215 8.516507 6.983624 8.044939 6.351828 2.755236 0.000000 2.119740 6.436169 5.096260 5.536337 4.572744 6.465075 3.273444 7.548941 7.399131 5.998798 3.354682 2.279876 1.086306 4.504242 4.794429 6.292847 5.381269 4.829689 6.444692 6.974063 7.872150 7.395663 8.482339 7.961974 7.085165 8.199383 5.622045 6.973504 5.396499 4.392013 2.790064 0.000000 C11H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,9,10,6,12,11,13,5,4,3,7,2,1/E:(2,3)/CRV:5.3,6.3,7.3,11.3/rA:32ONCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s6;s2;s2;s7;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0573757 0.4517071 0.3765566 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= 6786 NPrTT= 33741 LenC2= 6384 LenP2D= 21332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.30D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -559.469714419352 -559.569903346910 -0.100188927558 -559.709836223319 -0.139932876409 -559.716062363178 -0.006226139859 -559.738303607504 -0.022241244326 -559.739126549985 -0.000822942481 -559.739154347133 -0.000027797149 -559.739161119780 -0.000006772647 -559.739193456909 -0.000032337129 -559.739193620393 -0.000000163484 -559.739193722863 -0.000000102469 -559.739193824375 -0.000000101512 -559.739193833259 -0.000000008884 -559.739193833626 -0.000000000367 -559.739193833659 -0.000000000033 -559.739193833660 -0.000000000001 -559.739193834 16 5.568283685998e+02 -2.936831775307e+03 1.002724661731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.96D-15 1.01D-09 XBig12= 1.50D+02 5.80D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.96D-15 1.01D-09 XBig12= 3.81D+01 1.67D+00. 96 vectors produced by pass 2 Test12= 5.96D-15 1.01D-09 XBig12= 1.26D-01 4.04D-02. 96 vectors produced by pass 3 Test12= 5.96D-15 1.01D-09 XBig12= 2.65D-05 5.85D-04. 42 vectors produced by pass 4 Test12= 5.96D-15 1.01D-09 XBig12= 2.14D-09 4.46D-06. 3 vectors produced by pass 5 Test12= 5.96D-15 1.01D-09 XBig12= 8.84D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.699 -13.958 117.185 2.328 2.976 115.297 210.909 -31.729 180.662 9.591 7.110 220.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1482.400S Wed May 3 00:05:20 2017 -18.81805 -13.98268 -9.95180 -9.94490 -9.90786 -9.90489 -9.90418 -9.90348 -9.90289 -9.89917 -9.89633 -9.88020 -9.87452 -1.00407 -0.82831 -0.73644 -0.72045 -0.68548 -0.64446 -0.62960 -0.61659 -0.57163 -0.53502 -0.53074 -0.49446 -0.47792 -0.46439 -0.42249 -0.41599 -0.40940 -0.39128 -0.38502 -0.37718 -0.37212 -0.35785 -0.34909 -0.34101 -0.33840 -0.33525 -0.33074 -0.31801 -0.31357 -0.31037 -0.30072 -0.27394 -0.27175 -0.26704 -0.24103 -0.19408 -0.15334 -0.02618 0.02979 0.06998 0.07525 0.09010 0.10442 0.11018 0.11230 0.11351 0.12635 0.13042 0.13551 0.13902 0.14311 0.14898 0.15189 0.15862 0.16028 0.16473 0.17452 0.17871 0.18969 0.19338 0.19809 0.20431 0.21135 0.22099 0.22408 0.23203 0.24539 0.25119 0.25795 0.26523 0.27504 0.28640 0.28815 0.29933 0.30568 0.31369 0.32315 0.33798 0.34065 0.34947 0.36111 0.36421 0.37175 0.37232 0.37963 0.38363 0.39110 0.40398 0.41336 0.42472 0.43054 0.44597 0.44958 0.46747 0.49081 0.51177 0.52576 0.54538 0.55208 0.57468 0.58869 0.60550 0.65034 0.66120 0.68497 0.72164 0.75474 0.77436 0.80845 0.85173 0.85461 0.87797 0.90591 0.91756 0.92214 0.94097 0.95677 0.97630 0.99972 1.02080 1.05794 1.06644 1.07266 1.09391 1.10829 1.11809 1.12830 1.13685 1.14071 1.15805 1.17150 1.19921 1.22105 1.24490 1.27612 1.30225 1.36850 1.37815 1.39785 1.42509 1.53670 1.75169 22.38638 22.44513 22.51956 22.55573 22.59383 22.60351 22.62755 22.66943 22.68852 22.69902 22.72919 31.54048 41.52190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.247079 -0.089039 -0.030852 -0.405258 -0.568462 -0.380446 0.374008 -0.730157 -0.613034 -0.626777 -0.444481 -0.262469 -0.185353 0.234263 0.211059 0.201616 0.228857 0.223170 0.189023 0.229375 0.226809 0.220136 0.215622 0.222446 0.187303 0.220046 0.231643 0.216659 0.191329 0.256470 0.249034 0.254540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.247079 -0.089039 0.203411 0.007417 -0.116435 0.037952 0.374008 -0.067590 0.016762 0.012855 -0.188011 -0.013435 0.069186 0.00000 8.53430963e-02 -2.52923715e-01 3.44125271e-01 1.42698910e+02 -1.39578161e+01 1.17185465e+02 2.32815976e+00 2.97595624e+00 1.15296583e+02 -22.0896 -7.7514 -0.0007 -0.0007 0.0007 11.5920 18.7182 31.0523 49.2438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3044 30.5619 49.2113 62.2618 63.7252 121.7059 159.2292 193.7612 208.8487 230.1973 247.0433 252.8486 305.5567 323.8788 355.3608 387.6352 415.1994 489.2770 537.7744 592.4850 625.3155 714.3714 721.1986 765.6143 787.1101 812.6469 820.3742 861.9273 869.9685 873.1936 893.2163 956.8884 976.5659 989.3097 1007.6768 1032.3022 1042.5015 1046.0444 1072.4555 1089.1572 1113.4917 1130.2700 1132.7705 1139.6619 1148.5073 1196.6770 1213.5711 1238.1293 1258.5307 1264.9339 1270.9956 1297.5195 1329.1909 1340.6616 1356.8083 1363.0842 1376.8748 1388.0166 1418.4298 1441.8556 1449.9141 1453.4732 1461.6085 1464.2339 1474.1084 1477.1351 1480.8183 1484.7482 1488.9437 1493.2096 1589.3543 2839.1649 2844.7508 2861.7694 2968.7531 2971.0497 2976.0788 2988.0981 3008.4319 3014.5934 3026.7561 3035.8207 3043.1301 3069.8354 3072.8183 3073.7402 3082.7599 3214.5470 3229.9515 3265.9482 2.7460 4.1771 3.7203 2.4098 2.9671 2.1983 2.6093 1.6286 1.3745 1.2622 2.1185 1.9688 2.2188 2.1686 2.0420 2.8861 2.2614 2.8369 2.5768 3.2069 3.7785 1.4280 2.8062 1.2871 2.4202 1.5907 2.1912 2.4551 3.3977 1.9084 2.5954 1.8234 1.8173 1.9382 1.6017 1.6411 1.9069 2.2227 2.0442 1.2846 1.7497 1.5489 1.5858 1.8991 1.8820 2.3805 2.1195 1.4559 2.0656 1.6472 1.3325 1.2065 1.4454 1.4602 1.4500 1.9722 1.4269 1.2312 1.1416 1.1600 1.0895 1.0826 1.0512 1.0633 1.0694 1.0563 1.0576 1.0531 1.0566 5.0220 6.8889 1.0674 1.0586 1.0586 1.0657 1.0625 1.0386 1.0783 1.0881 1.0717 1.0722 1.0965 1.0969 1.0984 1.1007 1.1008 1.1003 1.0921 1.0985 1.1082 0.0005 0.0023 0.0053 0.0055 0.0071 0.0192 0.0390 0.0360 0.0353 0.0394 0.0762 0.0742 0.1221 0.1340 0.1519 0.2555 0.2297 0.4001 0.4391 0.6633 0.8705 0.4294 0.8599 0.4445 0.8834 0.6189 0.8689 1.0746 1.5151 0.8573 1.2200 0.9837 1.0211 1.1177 0.9583 1.0304 1.2211 1.4330 1.3853 0.8978 1.2782 1.1659 1.1989 1.4533 1.4627 2.0085 1.8391 1.3150 1.9277 1.5529 1.2683 1.1967 1.5046 1.5463 1.5728 2.1590 1.5938 1.3976 1.3532 1.4209 1.3495 1.3476 1.3231 1.3432 1.3691 1.3579 1.3663 1.3678 1.3802 6.5973 10.2528 5.0694 5.0472 5.1079 5.5341 5.5260 5.4199 5.6724 5.8022 5.7382 5.7875 5.9542 5.9850 6.0989 6.1232 6.1275 6.1607 6.6489 6.7521 6.9645 0.3019 0.3487 0.1898 0.2074 0.4677 1.3906 0.7041 0.8139 0.6095 0.6430 1.3469 1.8192 4.9717 2.3502 6.0303 0.6876 0.7348 6.3868 2.3099 5.7686 0.8561 55.4751 30.9229 21.1746 5.1127 37.1295 8.0701 10.2269 1.2783 2.1789 4.2443 1.2150 4.9629 8.4454 28.9030 26.7628 27.8007 6.3401 0.7873 4.5914 8.7236 21.8634 2.6279 11.2734 1.0074 3.9498 2.0600 4.7417 9.0214 8.4393 4.1707 1.9554 0.5437 0.7359 0.5078 1.1577 1.9288 21.4770 3.8582 2.0995 10.3174 7.8200 15.9340 5.8449 4.2124 20.6888 18.6411 20.2055 6.6533 15.1069 20.0445 61.7145 66.9961 219.1650 18.1826 37.7952 32.8324 5.3229 43.9909 48.6690 41.5744 8.8737 26.4340 56.2659 66.4760 28.5157 46.8914 6.2152 0.7811 0.9090 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.03 -0.02 0.04 -0.05 -0.06 -0.02 0.03 0.04 -0.05 0.03 0.03 -0.02 0.01 0.05 -0.01 0.04 0.03 -0.02 0.00 0.01 0.05 0.11 0.01 -0.09 0.05 -0.06 0.23 -0.18 0.08 -0.01 -0.04 -0.02 -0.03 -0.03 -0.06 -0.05 0.01 -0.05 -0.03 0.03 0.04 -0.03 0.09 0.13 -0.16 0.05 -0.01 0.00 -0.03 0.06 -0.02 0.03 0.08 -0.02 0.00 -0.01 -0.03 0.04 0.08 0.08 0.16 0.07 0.08 0.12 -0.06 0.05 0.10 0.01 -0.24 0.13 -0.18 -0.12 0.11 0.12 -0.02 -0.03 -0.15 0.37 -0.27 0.07 0.28 -0.21 -0.02 0.20 -0.15 0.30 0.01 -0.07 -0.01 -0.02 -0.06 -0.08 -0.06 0.03 -0.08 0.14 0.21 -0.04 -0.07 0.02 0.05 0.02 -0.06 0.03 -0.05 -0.01 0.05 0.00 -0.06 0.08 0.05 -0.06 -0.07 0.02 -0.03 0.03 -0.03 -0.03 -0.12 -0.11 0.06 0.06 -0.09 -0.01 0.07 -0.05 -0.19 0.02 0.03 -0.05 -0.05 0.14 0.19 -0.09 0.06 -0.10 0.06 -0.08 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