Gaussian 09 GINC-KIMIK2029 CBGUSER 000246390 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.4567999999999 0 1 AuxInfo=1/0/N:14,12,15,13,11,10,8,9,1,2,3,7,6,5,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,14.1/rA:22ClClClOO1NN2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s6;s1s2s3s8;s5s6;s10;s11;s7s11;s12;s7s14;s8;s6;s12;s13;s4;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30172.inp" -scrdir="/scratch/" chk=000246390.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 10 11 11 12 12 13 14 14 15 9 9 9 8 20 10 8 10 17 13 15 9 16 11 12 13 14 18 19 15 21 22 1.7665 1.7451 1.7465 1.4023 0.9842 1.2125 1.4654 1.4156 1.0186 1.3553 1.3595 1.5645 1.1313 1.4899 1.401 1.4107 1.3963 1.092 1.0995 1.4055 1.0884 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 13 4 4 4 6 6 9 1 1 1 2 2 3 5 5 6 10 10 12 11 11 14 7 7 11 12 12 15 7 7 14 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 20 10 17 17 15 6 9 16 9 16 16 2 3 8 3 8 8 6 11 11 12 13 13 14 18 18 11 19 19 15 21 21 14 22 22 114.2388 120.5858 118.4529 120.8263 118.3489 111.7826 108.3428 104.0958 109.7406 111.7031 111.0269 108.3099 108.6947 109.9568 109.7188 109.219 110.8983 120.5249 125.4429 114.0322 121.7052 119.2164 119.0291 118.9957 120.5415 120.4597 122.1523 116.6038 121.2436 118.7585 120.7736 120.467 122.7058 115.8873 121.4067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 10 17 17 17 8 8 17 17 15 15 13 13 4 4 4 6 6 6 16 16 16 5 5 6 6 10 10 13 13 10 10 12 12 11 11 18 18 12 12 21 21 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 9 16 4 9 16 4 9 16 5 11 5 11 11 19 14 22 1 2 3 1 2 3 1 2 3 12 13 12 13 14 18 14 18 7 19 7 19 15 21 15 21 7 22 7 22 -57.0884 63.9557 -177.815 -115.6942 124.0763 0.4949 60.1171 -60.1124 176.3062 -0.4907 179.5594 -176.2019 3.8482 0.843 -178.9939 -0.0724 179.7438 -63.0436 55.677 176.7138 59.2554 177.976 -60.9872 -176.7677 -58.0472 62.9897 -122.2233 55.197 57.7237 -124.856 178.2371 -1.1187 0.8122 -178.5436 -178.7149 1.1145 -1.225 178.6045 -0.0899 -179.7508 179.2664 -0.3944 -0.2994 179.8943 179.3625 -0.4437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 33229 LenC2= 5819 LenP2D= 18452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00750 0.00854 0.01091 0.01451 0.01636 0.01689 0.02009 0.02052 0.02066 0.02085 0.02111 0.02123 0.02218 0.04610 0.05540 0.05770 0.08141 0.08484 0.08937 0.14649 0.15848 0.15963 0.15999 0.16003 0.16132 0.17535 0.19512 0.21235 0.21543 0.22012 0.22370 0.23216 0.23603 0.24833 0.25132 0.25335 0.25968 0.28398 0.29246 0.30440 0.30961 0.32759 0.33617 0.33750 0.33910 0.34585 0.35009 0.36627 0.40885 0.43354 0.43726 0.44508 0.44639 0.45406 0.45692 0.50518 0.51534 0.52892 0.95259 RFO step: Lambda=-2.04384500D-07. 1 2 0.00088560 0.00000062 0.00000035 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.60114 3.47566 3.50222 2.74030 1.87954 2.38948 2.74072 2.65055 1.93231 2.57506 2.58487 2.94824 2.08523 2.83718 2.68047 2.68563 2.66665 2.07224 2.06910 2.67257 2.06751 2.07064 1.91773 2.11059 2.06969 2.09942 2.04757 1.99657 1.92964 1.82363 1.92907 1.87494 1.90454 1.89212 1.89396 1.88761 1.91204 1.94122 1.93562 2.12673 2.13965 2.01679 2.16045 2.06145 2.06080 2.07617 2.11652 2.08963 2.15726 2.04040 2.08551 2.07178 2.11324 2.09807 2.15264 2.02057 2.10992 -1.14382 1.04734 3.09418 -1.77677 2.31496 0.23877 1.27550 -0.91596 -2.99214 0.01451 -3.13149 -3.03624 0.10095 0.00979 -3.12812 0.00459 3.13471 -1.12580 0.95008 3.08257 1.10292 -3.10439 -0.97190 -3.12213 -1.04626 1.08623 -2.66555 0.44162 0.48049 -2.69553 3.12158 0.02495 0.01440 -3.08223 -3.12853 0.00928 -0.01937 3.11845 -0.00141 -3.12817 3.09593 -0.03084 -0.00866 -3.13821 3.11824 -0.01132 0.00013 0.00014 -0.00009 0.00003 0.00007 0.00009 -0.00003 -0.00008 0.00000 -0.00004 0.00005 0.00004 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00011 0.00019 0.00012 -0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00007 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00005 0.00007 -0.00011 0.00000 0.00002 0.00001 -0.00006 0.00008 -0.00006 0.00000 -0.00001 -0.00002 0.00007 -0.00009 0.00003 0.00002 0.00005 -0.00005 0.00000 -0.00010 0.00006 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00012 0.00010 -0.00013 -0.00022 -0.00024 0.00007 -0.00002 -0.00004 0.00054 0.00031 0.00033 0.00010 0.00008 0.00009 0.00001 -0.00009 0.00029 0.00035 0.00027 0.00038 0.00043 0.00035 0.00036 0.00042 0.00033 0.00041 0.00009 0.00063 0.00031 -0.00023 -0.00011 0.00009 0.00021 0.00017 0.00016 -0.00013 -0.00015 0.00000 0.00008 -0.00012 -0.00004 -0.00005 0.00005 -0.00014 -0.00003 0.00039 0.00041 -0.00036 0.00009 0.00014 0.00008 -0.00011 -0.00020 0.00000 -0.00008 0.00010 0.00008 -0.00004 0.00011 -0.00009 0.00002 0.00010 0.00001 0.00000 -0.00009 -0.00001 0.00000 0.00018 0.00012 0.00013 -0.00022 -0.00005 0.00025 0.00007 0.00028 -0.00029 -0.00010 -0.00021 0.00000 0.00006 -0.00032 0.00018 -0.00010 0.00018 0.00009 -0.00016 0.00007 0.00010 -0.00014 0.00004 -0.00005 0.00013 -0.00008 0.00003 0.00006 -0.00009 0.00001 -0.00007 0.00006 0.00002 -0.00004 0.00003 0.00083 0.00070 0.00064 -0.00085 -0.00090 -0.00042 -0.00050 -0.00055 -0.00007 0.00077 0.00069 0.00040 0.00032 -0.00035 0.00012 0.00012 0.00084 -0.00034 -0.00060 -0.00031 -0.00017 -0.00043 -0.00015 -0.00060 -0.00085 -0.00057 0.00014 0.00017 0.00022 0.00025 -0.00003 -0.00007 -0.00006 -0.00010 0.00029 -0.00019 0.00032 -0.00016 -0.00015 -0.00020 -0.00010 -0.00015 0.00013 -0.00063 0.00017 -0.00058 0.00050 0.00060 -0.00023 0.00006 0.00017 0.00012 -0.00011 -0.00022 0.00000 -0.00008 0.00012 0.00015 -0.00001 0.00013 -0.00007 -0.00002 0.00010 0.00002 0.00001 -0.00011 -0.00001 0.00000 0.00011 0.00018 0.00020 -0.00033 -0.00005 0.00027 0.00008 0.00022 -0.00021 -0.00016 -0.00021 0.00000 0.00003 -0.00025 0.00009 -0.00007 0.00020 0.00013 -0.00020 0.00007 0.00001 -0.00008 0.00007 -0.00006 0.00011 -0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00007 0.00006 0.00003 -0.00003 0.00001 0.00083 0.00083 0.00074 -0.00098 -0.00112 -0.00066 -0.00043 -0.00057 -0.00011 0.00131 0.00101 0.00072 0.00042 -0.00027 0.00021 0.00013 0.00076 -0.00005 -0.00025 -0.00005 0.00021 0.00000 0.00021 -0.00023 -0.00044 -0.00023 0.00055 0.00026 0.00085 0.00056 -0.00026 -0.00018 0.00003 0.00011 0.00046 -0.00003 0.00019 -0.00031 -0.00015 -0.00012 -0.00022 -0.00019 0.00008 -0.00058 0.00004 -0.00062 3.60164 3.47626 3.50199 2.74035 1.87971 2.38960 2.74061 2.65033 1.93231 2.57498 2.58499 2.94839 2.08522 2.83731 2.68040 2.68562 2.66675 2.07226 2.06911 2.67246 2.06750 2.07064 1.91784 2.11077 2.06989 2.09909 2.04752 1.99684 1.92972 1.82384 1.92886 1.87478 1.90433 1.89212 1.89399 1.88736 1.91213 1.94115 1.93581 2.12687 2.13945 2.01686 2.16045 2.06137 2.06086 2.07611 2.11662 2.08958 2.15728 2.04045 2.08545 2.07179 2.11318 2.09812 2.15267 2.02054 2.10993 -1.14299 1.04816 3.09491 -1.77775 2.31383 0.23811 1.27507 -0.91654 -2.99225 0.01582 -3.13048 -3.03552 0.10137 0.00952 -3.12790 0.00472 3.13547 -1.12584 0.94982 3.08252 1.10313 -3.10439 -0.97169 -3.12236 -1.04670 1.08600 -2.66500 0.44188 0.48134 -2.69497 3.12132 0.02477 0.01443 -3.08212 -3.12807 0.00925 -0.01918 3.11814 -0.00156 -3.12829 3.09570 -0.03102 -0.00858 -3.13879 3.11828 -0.01193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000032 0.003721 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547361e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 10 11 11 12 12 13 14 14 15 9 9 9 8 20 10 8 10 17 13 15 9 16 11 12 13 14 18 19 15 21 22 1.9056 1.8392 1.8533 1.4501 0.9946 1.2645 1.4503 1.4026 1.0225 1.3627 1.3679 1.5601 1.1035 1.5014 1.4184 1.4212 1.4111 1.0966 1.0949 1.4143 1.0941 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 8 10 13 4 4 4 6 6 9 1 1 1 2 2 3 5 5 6 10 10 12 11 11 14 7 7 11 12 12 15 7 7 14 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 20 10 17 17 15 6 9 16 9 16 16 2 3 8 3 8 8 6 11 11 12 13 13 14 18 18 11 19 19 15 21 21 14 22 22 109.8776 120.9282 118.5846 120.2878 117.3172 114.3949 110.5604 104.4861 110.5274 107.426 109.1222 108.4105 108.5156 108.1523 109.5517 111.224 110.9027 121.8529 122.5928 115.5538 123.7846 118.1122 118.075 118.9557 121.2674 119.7271 123.602 116.9065 119.4912 118.7044 121.0798 120.2103 123.337 115.7701 120.8896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 20 20 20 10 10 10 17 17 17 8 8 17 17 15 15 13 13 4 4 4 6 6 6 16 16 16 5 5 6 6 10 10 13 13 10 10 12 12 11 11 18 18 12 12 21 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 9 16 4 9 16 4 9 16 5 11 5 11 11 19 14 22 1 2 3 1 2 3 1 2 3 12 13 12 13 14 18 14 18 7 19 7 19 15 21 15 21 7 22 7 -65.5362 60.0081 177.2832 -101.8013 132.6372 13.6807 73.0808 -52.4807 -171.4372 0.8315 -179.4209 -173.9637 5.7839 0.561 -179.2278 0.2629 179.6057 -64.5033 54.4355 176.6181 63.1928 -177.8684 -55.6858 -178.8849 -59.9461 62.2365 -152.7246 25.303 27.5298 -154.4425 178.8533 1.4295 0.825 -176.5988 -179.2518 0.5318 -1.1097 178.6739 -0.0807 -179.2311 177.3836 -1.7668 -0.4962 -179.8064 178.6618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.4567999999999 AuxInfo=1/0/N:14,12,15,13,11,10,8,9,1,2,3,7,6,5,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,14.1/rA:22ClClClOO1NN2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s6;s1s2s3s8;s5s6;s10;s11;s7s11;s12;s7s14;s8;s6;s12;s13;s4;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846546 0.000000 2.854532 2.855200 0.000000 3.054599 2.944736 3.959885 0.000000 5.129935 5.122897 3.961467 3.739926 0.000000 3.066974 4.012288 3.094704 2.374684 2.284222 0.000000 7.345374 8.705616 7.114777 6.650762 4.369630 4.713693 0.000000 2.730350 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AuxInfo=1/0/N:14,12,15,13,11,10,8,9,1,2,3,7,6,5,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,14.1/rA:22ClClClOO1NN2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s6;s1s2s3s8;s5s6;s10;s11;s7s11;s12;s7s14;s8;s6;s12;s13;s4;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037788 0.000000 3.051111 3.016450 0.000000 3.177721 3.091381 4.121950 0.000000 5.353451 5.286224 4.275997 3.630873 0.000000 3.161291 4.112922 3.105404 2.437936 2.331974 0.000000 7.657238 8.911709 7.101359 6.875134 4.252337 4.875369 0.000000 2.813894 2.809701 2.816372 1.450103 2.820512 1.450329 6.205294 0.000000 1.905644 1.839239 1.853297 2.475055 4.095458 2.474745 7.258357 1.560140 0.000000 4.544659 5.169038 3.863200 3.393429 1.264458 1.402610 3.789154 2.482302 3.654172 0.000000 5.314362 6.477262 4.762986 4.655292 2.428619 2.457268 2.453584 3.816846 4.804914 1.501370 0.000000 5.110510 6.818064 4.774797 5.291218 3.685876 2.954190 2.845341 4.386042 5.010568 2.575759 1.418445 0.000000 6.683024 7.673142 6.054019 5.633666 2.902825 3.706890 1.362662 4.952365 6.095413 2.506922 1.421176 2.434987 0.000000 6.345764 8.214181 6.062369 6.623077 4.837667 4.344495 2.448966 5.785956 6.395520 3.845193 2.437491 1.411130 2.770587 0.000000 7.488076 9.123221 7.079320 7.272225 5.019734 5.097857 1.367856 6.524757 7.358797 4.274881 2.777104 2.430734 2.332090 1.414263 0.000000 3.803654 2.988463 3.012283 2.030010 2.339137 2.068722 6.285057 1.103456 2.186219 2.520489 4.003503 4.811002 4.959710 6.193586 6.778597 0.000000 2.761856 4.492493 3.370951 2.881678 3.241110 1.022536 4.924898 2.137322 2.743424 2.111770 2.611248 2.634436 3.946020 3.959262 4.898021 2.989518 0.000000 4.256718 6.188815 4.052379 5.022163 4.030471 2.719042 3.941099 4.039756 4.351327 2.839638 2.197530 1.096584 3.442995 2.174493 3.427005 4.616073 2.179132 0.000000 7.135054 7.746659 6.404126 5.607034 2.612300 4.012714 2.099064 5.042680 6.335699 2.693361 2.179603 3.429967 1.094920 3.865308 3.314055 4.855631 4.464308 4.357049 0.000000 2.701108 3.377445 4.401226 0.994611 4.334809 2.701013 7.098232 2.018127 2.664681 3.846530 4.905273 5.324108 5.954896 6.600919 7.349343 2.876463 2.782121 4.954861 6.064121 0.000000 6.588353 8.707958 6.442036 7.311132 5.810386 5.049372 3.426314 6.459776 6.869643 4.754373 3.440031 2.186847 3.863779 1.094079 2.180433 6.962422 4.508272 2.519903 4.958157 7.184345 0.000000 8.461675 10.195361 8.086695 8.336265 6.078695 6.178795 2.091631 7.611693 8.416468 5.368577 3.872259 3.433721 3.305696 2.189045 1.095736 7.874029 5.928810 4.346989 4.183236 8.377658 2.527339 0.000000 0.8849319 0.2057311 0.1949174 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= 183 183 183 183 183 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 33229 LenC2= 5786 LenP2D= 18291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.38D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1947.92698965021 -1947.16130801769 0.765681632518 -1947.87306452717 -0.711756509484 -1948.14231676995 -0.269252242778 -1948.15930131177 -0.016984541818 -1948.17492623460 -0.015624922836 -1948.17638918573 -0.001462951127 -1948.17715800228 -0.000768816553 -1948.17730958165 -0.000151579369 -1948.17737026549 -0.000060683831 -1948.17737881524 -0.000008549760 -1948.17770645101 -0.000327635767 -1948.17770664074 -0.000000189724 -1948.17770670099 -0.000000060259 -1948.17770691331 -0.000000212315 -1948.17770693184 -0.000000018532 -1948.17770693330 -0.000000001457 -1948.17770693331 -0.000000000014 -1948.17770693335 -0.000000000033 -1948.17770693335 -0.000000000006 -1948.17770693 20 1.942738240025e+03 -7.287121867520e+03 2.055776555775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44712024e-02 -1.66789734e+00 -9.71372524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.005523830 -0.033620846 -0.045746919 0.050194413 0.021843267 0.005645009 -0.017002404 -0.022629645 0.046637868 0.009362666 0.029747487 -0.019286394 0.004965844 0.051941089 0.051657964 -0.000868168 0.005960579 0.014029301 -0.008898763 0.007135069 -0.002478451 -0.009768433 -0.006274021 0.006807754 -0.019507757 0.028600533 0.004228688 0.007100943 -0.044891237 -0.048795515 0.002723869 0.008707441 0.000499185 0.008480702 -0.006472403 -0.000175532 -0.002480280 0.003777160 0.000706362 -0.006819827 -0.008049411 -0.000753764 -0.005950114 -0.000731556 -0.001706593 -0.006436270 -0.018276209 -0.008310735 -0.001283861 -0.003005631 -0.001807639 0.002165901 -0.001284436 0.000805749 0.000412493 -0.002885211 0.000207746 -0.000924021 -0.005982734 -0.002880838 -0.001412781 -0.003786020 0.000231351 0.001469676 0.000176735 0.000485405 0.051941089 0.018714073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1948.20497668336 -1948.20525289969 -0.000276216327 -1948.20523732279 0.000015576903 -1948.20525821901 -0.000020896220 -1948.20532007487 -0.000061855863 -1948.20531677530 0.000003299574 -1948.20532077953 -0.000004004233 -1948.20532069804 0.000000081488 -1948.20532082809 -0.000000130047 -1948.20532082865 -0.000000000560 -1948.20532082880 -0.000000000155 -1948.20532082879 0.000000000014 -1948.20532083 12 1.941767267271e+03 -7.222413451217e+03 2.023987659372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 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 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 -100.749153 -100.744530 -100.743268 -18.801849 -18.763938 -14.061383 -14.021229 -10.100808 -10.042156 -10.035387 -9.961201 -9.958882 -9.955736 -9.954022 -9.943488 -9.227747 -9.223178 -9.221943 -7.053617 -7.049832 -7.048813 -7.040006 -7.039601 -7.034949 -7.034581 -7.033651 -7.033119 -0.993213 -0.972663 -0.887675 -0.885559 -0.863743 -0.787159 -0.784866 -0.766827 -0.726569 -0.692955 -0.620149 -0.597266 -0.587029 -0.571500 -0.527921 -0.501896 -0.483745 -0.473266 -0.460683 -0.453825 -0.436139 -0.418178 -0.408642 -0.398001 -0.386423 -0.377654 -0.366916 -0.349537 -0.338916 -0.328907 -0.326791 -0.313891 -0.303466 -0.300984 -0.288746 -0.284939 -0.277617 -0.264526 -0.251783 -0.236437 -0.218570 -0.115758 -0.104821 -0.082935 -0.072358 -0.058989 -0.025067 0.029991 0.040331 0.065125 0.084194 0.102711 0.107822 0.115596 0.123615 0.135424 0.144415 0.151687 0.174385 0.183774 0.191917 0.212310 0.233994 0.245137 0.245974 0.264395 0.272318 0.290553 0.292452 0.308259 0.313479 0.318370 0.327049 0.331874 0.335329 0.347192 0.358612 0.373593 0.381608 0.386941 0.398988 0.404616 0.424788 0.443390 0.449364 0.466824 0.479068 0.523660 0.529894 0.538777 0.560349 0.571671 0.581444 0.592282 0.602397 0.612226 0.619826 0.626038 0.643585 0.655575 0.661855 0.677731 0.692520 0.702505 0.710932 0.734624 0.776856 0.783600 0.793658 0.794889 0.839804 0.843137 0.855277 0.881436 0.898121 0.904929 0.915503 0.921213 0.952824 0.962799 0.977544 1.000304 1.040738 1.072987 1.096098 1.116963 1.173086 1.194884 1.261379 1.332755 1.415080 1.464883 1.640627 1.666834 5.830989 5.833609 5.845404 5.859181 5.874578 5.877695 5.878546 5.881585 5.889399 8.542315 8.682239 8.717625 22.274045 22.377360 22.452681 22.510746 22.537428 22.566040 22.628222 22.693632 31.459440 31.497212 41.463091 41.529621 217.417125 217.561621 217.604678 137.016961 137.016916 137.016881 29.117422 29.117337 22.044586 22.046468 15.961159 15.960640 15.956962 15.955809 15.954267 15.954836 15.953309 15.955026 21.398418 21.398344 21.398339 20.479654 20.478412 20.478064 20.497307 20.497947 20.498041 20.498444 20.498072 20.498794 2.313669 2.564769 1.862993 2.248543 2.320090 3.149582 3.146461 1.754216 1.706928 2.030878 1.830547 1.613313 1.865442 1.861698 1.567293 1.526079 1.550046 1.592859 1.680387 1.753614 2.038241 1.431327 1.627398 1.450616 1.512301 1.917441 1.353333 1.632534 2.150361 2.324229 2.356850 2.354785 2.483403 2.467809 2.612954 1.352432 2.333595 1.334992 2.293098 2.295967 1.972142 2.938974 1.823403 1.585540 2.689744 2.630882 2.068877 1.683720 1.472859 1.904226 1.374588 2.025049 1.702799 1.490449 1.690844 1.817661 1.581964 2.219133 1.439406 1.380285 1.784033 1.601671 1.351366 1.727983 1.462236 1.383889 1.616230 1.947584 1.732937 1.761930 2.012272 1.575155 2.390080 1.665730 1.657487 2.144896 1.658865 2.171696 2.255262 2.167864 1.999054 2.051429 1.992521 2.339517 1.863314 2.258155 2.568692 2.676170 2.643771 2.830409 3.093509 3.146586 3.091284 2.141849 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22397 0.97486 1.01133 1.09030 0.91726 1.80268 1.79244 1.79141 0.22727 0.22847 0.22851 0.92287 0.78808 0.77541 0.94850 0.76246 0.71439 0.74388 1.22395 0.97509 1.01068 1.09974 0.90357 1.78353 1.79991 1.80298 0.22902 0.22723 0.22695 0.67695 0.89068 0.93049 0.54699 0.85561 0.91180 0.74388 1.22396 0.97498 1.01099 1.09749 0.90312 1.80145 1.79892 1.78606 0.22720 0.22749 0.22887 0.90935 0.87611 0.70870 0.89414 0.86289 0.59218 1.13239 0.85939 0.95295 0.90570 1.31819 1.13645 0.97741 0.49243 0.37123 0.20885 1.13254 0.85916 0.97582 0.86442 1.30529 1.02760 1.03864 0.45122 0.25025 0.33863 1.15915 0.83113 0.82380 0.70331 0.94770 1.05122 1.12054 0.09907 0.25743 0.36360 1.15982 0.83027 0.89624 0.74933 1.08371 1.01324 0.80897 0.13962 0.03582 0.27983 1.17446 0.81415 0.74717 0.47863 0.78809 0.89097 0.84934 -0.00279 0.13733 0.14346 1.17497 0.81355 0.72537 0.96992 0.81522 0.79713 0.74211 0.18783 0.19259 0.21025 1.17454 0.81400 0.79347 0.25394 0.88735 0.83494 0.76585 0.06549 0.07234 0.12485 1.17434 0.81393 0.75388 0.46188 0.90615 0.91648 0.79065 -0.08184 -0.21344 0.23696 1.17441 0.81405 0.75716 0.53439 0.94129 0.92331 0.73951 0.11473 0.04778 0.23162 1.17444 0.81401 0.76701 0.56273 0.86850 0.97712 0.72857 0.14698 0.19001 0.19315 1.17440 0.81414 0.75755 0.51029 0.91107 0.94611 0.75527 -0.07564 0.15489 0.23853 1.17446 0.81418 0.77262 0.49909 0.96670 0.86727 0.73646 0.16490 0.10679 0.21277 0.49994 0.17902 0.49007 0.19195 0.51478 0.24436 0.51074 0.20345 0.48188 0.17162 0.51253 0.24868 0.51497 0.23461 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 Cl Cl Cl O O N N C C C C C C C C H H H H H H H 0.055937 0.160955 0.132241 -0.354998 -0.243562 -0.356961 0.003130 -0.020803 -0.628927 0.213240 0.241006 -0.278257 -0.422524 -0.186624 -0.315234 0.321043 0.317983 0.240859 0.285803 0.346496 0.238780 0.250418 0.00000 4.26593389e-03 -1.93427031e+00 -8.56800266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0108 -4.9164 -2.1778 5.3772 -114.8995 -111.0649 -106.7698 8.7862 -0.0255 0.8627 -3.9881 -0.1535 4.1416 8.7862 -0.0255 0.8627 -197.8291 29.1459 -40.8343 -96.0585 -19.1254 -15.5113 -56.8002 14.0972 -11.3546 5.4248 -5967.6519 -949.9545 -543.0064 330.5175 -21.7053 89.1916 1.6001 -85.0376 -18.5540 -1120.0572 -1077.4075 -267.7629 27.6398 3.4537 15.9204 0 -1948.2053208 8.262E-9 6.107E-5 -2.965046,-0.1141568,3.0792029,6.5323225,-0.0189232,0.6413938 C01 [X(C8H7Cl3N2O2)] 0.0042659 -1.9342703 -0.8568003 @ -0.000008201 -0.000068353 -0.000116610 0.000131132 0.000062727 0.000001596 0.000029978 0.000024441 -0.000091440 0.000031925 0.000048199 0.000047841 -0.000027295 0.000088972 0.000033275 0.000017654 0.000062389 0.000049140 0.000032262 0.000066257 0.000037954 -0.000050963 0.000041191 -0.000076334 -0.000147046 -0.000045462 0.000234974 0.000111411 -0.000158997 -0.000025581 -0.000057256 -0.000051708 -0.000009591 0.000058524 0.000058057 -0.000001248 -0.000036994 -0.000014361 -0.000022744 -0.000082282 0.000010231 -0.000010471 0.000040216 -0.000087456 0.000020762 -0.000012580 -0.000021092 0.000019129 -0.000031986 0.000018386 -0.000009998 -0.000005577 -0.000016314 -0.000006751 0.000008487 -0.000002021 0.000023118 -0.000011885 -0.000018955 -0.000066446 0.000011243 0.000001431 -0.000009174 -0.000000769 0.000002439 -0.000021402 262.4567999999999 AuxInfo=1/0/N:14,12,15,13,11,10,8,9,1,2,3,7,6,5,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,14.1/rA:22ClClClOO1NN2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s6;s1s2s3s8;s5s6;s10;s11;s7s11;s12;s7s14;s8;s6;s12;s13;s4;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000246390 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H7Cl3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.4567999999999 0 1 AuxInfo=1/0/N:14,12,15,13,11,10,8,9,1,2,3,7,6,5,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,14.1/rA:22ClClClOO1NN2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s6;s1s2s3s8;s5s6;s10;s11;s7s11;s12;s7s14;s8;s6;s12;s13;s4;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7556.inp" -scrdir="/scratch/" chk=000246390-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000268 0.000069 0.087157 0.030097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.521175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.4532041742 188 424 188 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 22 22 22 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 0 262.4567999999999 AuxInfo=1/0/N:14,12,15,13,11,10,8,9,1,2,3,7,6,5,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,14.1/rA:22ClClClOO1NN2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s6;s1s2s3s8;s5s6;s10;s11;s7s11;s12;s7s14;s8;s6;s12;s13;s4;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037788 0.000000 3.051111 3.016450 0.000000 3.177721 3.091382 4.121950 0.000000 5.353452 5.286225 4.275997 3.630873 0.000000 3.161292 4.112922 3.105405 2.437936 2.331974 0.000000 7.657237 8.911709 7.101359 6.875133 4.252336 4.875368 0.000000 2.813895 2.809701 2.816372 1.450104 2.820512 1.450329 6.205294 0.000000 1.905644 1.839238 1.853297 2.475055 4.095459 2.474745 7.258357 1.560141 0.000000 4.544659 5.169038 3.863200 3.393429 1.264457 1.402610 3.789154 2.482301 3.654172 0.000000 5.314363 6.477262 4.762986 4.655292 2.428618 2.457268 2.453583 3.816846 4.804914 1.501370 0.000000 5.110511 6.818065 4.774798 5.291218 3.685875 2.954190 2.845340 4.386042 5.010569 2.575759 1.418445 0.000000 6.683024 7.673143 6.054019 5.633667 2.902825 3.706891 1.362661 4.952365 6.095413 2.506923 1.421175 2.434987 0.000000 6.345764 8.214180 6.062369 6.623077 4.837665 4.344494 2.448966 5.785955 6.395520 3.845192 2.437491 1.411129 2.770586 0.000000 7.488075 9.123221 7.079320 7.272224 5.019734 5.097857 1.367857 6.524756 7.358797 4.274881 2.777104 2.430733 2.332090 1.414262 0.000000 3.803655 2.988464 3.012283 2.030010 2.339137 2.068722 6.285057 1.103456 2.186219 2.520488 4.003503 4.811003 4.959710 6.193586 6.778597 0.000000 2.761856 4.492493 3.370951 2.881678 3.241109 1.022536 4.924898 2.137322 2.743425 2.111770 2.611248 2.634436 3.946020 3.959261 4.898021 2.989518 0.000000 4.256718 6.188815 4.052379 5.022163 4.030471 2.719042 3.941099 4.039756 4.351327 2.839638 2.197531 1.096585 3.442996 2.174493 3.427005 4.616073 2.179132 0.000000 7.135055 7.746660 6.404126 5.607034 2.612299 4.012714 2.099064 5.042680 6.335699 2.693361 2.179603 3.429967 1.094921 3.865308 3.314056 4.855631 4.464309 4.357050 0.000000 2.701107 3.377445 4.401226 0.994611 4.334809 2.701013 7.098232 2.018128 2.664681 3.846530 4.905273 5.324108 5.954896 6.600918 7.349343 2.876464 2.782121 4.954861 6.064121 0.000000 6.588352 8.707958 6.442036 7.311132 5.810386 5.049372 3.426314 6.459775 6.869643 4.754373 3.440032 2.186847 3.863779 1.094080 2.180434 6.962422 4.508272 2.519903 4.958158 7.184345 0.000000 8.461674 10.195361 8.086695 8.336265 6.078694 6.178795 2.091630 7.611693 8.416468 5.368576 3.872259 3.433720 3.305695 2.189045 1.095736 7.874029 5.928809 4.346989 4.183235 8.377658 2.527339 0.000000 C8H7Cl3N2O2 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 0 262.4567999999999 AuxInfo=1/0/N:14,12,15,13,11,10,8,9,1,2,3,7,6,5,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,14.1/rA:22ClClClOO1NN2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s6;s1s2s3s8;s5s6;s10;s11;s7s11;s12;s7s14;s8;s6;s12;s13;s4;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8849319 0.2057311 0.1949174 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= 33229 LenC2= 5786 LenP2D= 18291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.38D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1947.94490709196 -1945.70904775235 2.235859339611 -1947.46083510990 -1.751787357560 -1948.14308732701 -0.682252217101 -1948.14924549755 -0.006158170542 -1948.20216063108 -0.052915133533 -1948.20393095849 -0.001770327410 -1948.20512101878 -0.001190060290 -1948.20523137389 -0.000110355110 -1948.20524496662 -0.000013592729 -1948.20525491550 -0.000009948882 -1948.20529153902 -0.000036623517 -1948.20529132684 0.000000212174 -1948.20529171228 -0.000000385435 -1948.20529198440 -0.000000272121 -1948.20529200614 -0.000000021738 -1948.20529200747 -0.000000001332 -1948.20529200752 -0.000000000050 -1948.20529200752 0.000000000001 -1948.20529200752 -0.000000000001 -1948.20529201 20 1.941767292359e+03 -7.222413556334e+03 2.023987767793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206651. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.18D-14 1.45D-09 XBig12= 3.06D+02 9.95D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.18D-14 1.45D-09 XBig12= 9.50D+01 2.38D+00. 66 vectors produced by pass 2 Test12= 1.18D-14 1.45D-09 XBig12= 5.74D-01 8.72D-02. 66 vectors produced by pass 3 Test12= 1.18D-14 1.45D-09 XBig12= 7.73D-04 3.68D-03. 60 vectors produced by pass 4 Test12= 1.18D-14 1.45D-09 XBig12= 3.02D-07 6.76D-05. 16 vectors produced by pass 5 Test12= 1.18D-14 1.45D-09 XBig12= 4.90D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.45D-09 XBig12= 5.56D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.65D-15 Solved reduced A of dimension 343 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.261 14.434 131.261 -5.600 7.745 92.576 300.293 27.667 287.882 -15.020 32.538 173.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1038.400S 2018-01-29T23:32:00.000+01:00 -100.74916 -100.74452 -100.74327 -18.80185 -18.76394 -14.06138 -14.02122 -10.10081 -10.04216 -10.03539 -9.96120 -9.95888 -9.95573 -9.95402 -9.94349 -9.22775 -9.22317 -9.22194 -7.05362 -7.04983 -7.04881 -7.04001 -7.03961 -7.03494 -7.03457 -7.03365 -7.03312 -0.99321 -0.97266 -0.88767 -0.88556 -0.86374 -0.78716 -0.78486 -0.76683 -0.72657 -0.69295 -0.62015 -0.59726 -0.58703 -0.57150 -0.52792 -0.50190 -0.48374 -0.47327 -0.46068 -0.45382 -0.43614 -0.41818 -0.40864 -0.39800 -0.38642 -0.37765 -0.36691 -0.34954 -0.33891 -0.32891 -0.32679 -0.31389 -0.30346 -0.30098 -0.28874 -0.28494 -0.27761 -0.26453 -0.25178 -0.23644 -0.21857 -0.11576 -0.10482 -0.08293 -0.07236 -0.05899 -0.02507 0.02999 0.04033 0.06512 0.08420 0.10271 0.10782 0.11559 0.12361 0.13542 0.14441 0.15169 0.17439 0.18376 0.19192 0.21231 0.23400 0.24513 0.24598 0.26440 0.27231 0.29055 0.29244 0.30825 0.31346 0.31837 0.32704 0.33190 0.33532 0.34718 0.35860 0.37360 0.38163 0.38694 0.39900 0.40464 0.42479 0.44339 0.44937 0.46681 0.47906 0.52364 0.52989 0.53877 0.56035 0.57167 0.58144 0.59230 0.60240 0.61223 0.61983 0.62604 0.64361 0.65556 0.66186 0.67774 0.69251 0.70252 0.71093 0.73462 0.77685 0.78360 0.79365 0.79487 0.83980 0.84313 0.85527 0.88143 0.89811 0.90493 0.91550 0.92121 0.95280 0.96280 0.97755 1.00031 1.04073 1.07299 1.09608 1.11696 1.17307 1.19485 1.26138 1.33275 1.41507 1.46489 1.64062 1.66682 5.83100 5.83362 5.84540 5.85918 5.87456 5.87769 5.87855 5.88158 5.88941 8.54231 8.68223 8.71762 22.27405 22.37736 22.45268 22.51074 22.53743 22.56604 22.62822 22.69364 31.45944 31.49722 41.46310 41.52962 217.41712 217.56162 217.60468 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 Cl Cl Cl O O N N C C C C C C C C H H H H H H H 0.055963 0.160993 0.132273 -0.354983 -0.243537 -0.356910 0.003105 -0.020884 -0.629002 0.213201 0.241039 -0.278367 -0.422504 -0.186680 -0.315203 0.321070 0.317984 0.240905 0.285820 0.346501 0.238797 0.250418 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 Cl Cl Cl O O N N C C C C C C C C 0.055963 0.160993 0.132273 -0.008483 -0.243537 -0.038926 0.003105 0.300186 -0.629002 0.213201 0.241039 -0.037462 -0.136684 0.052117 -0.064785 0.00000 3.15333177e-02 -1.98201851e+00 -7.39005583e-01 1.83261448e+02 1.44338143e+01 1.31261272e+02 -5.60001038e+00 7.74482236e+00 9.25762214e+01 -11.7198 -0.0024 0.0016 0.0023 3.2848 5.8527 27.6258 32.0043 44.5039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3967 31.9138 44.4766 62.9052 110.2816 156.6050 168.4447 180.2824 209.3318 235.2576 248.7319 279.2073 295.8330 340.2027 362.4454 380.0760 392.2539 427.7933 468.2842 518.4745 560.5078 609.2899 628.6896 679.9986 707.7172 723.0913 739.8720 758.9515 823.0312 851.5613 933.3575 955.6605 959.8065 989.0607 999.2143 1009.9655 1023.4297 1068.6809 1117.2467 1142.7371 1202.3876 1232.9048 1250.6656 1303.6369 1309.1225 1330.2500 1393.0579 1405.9864 1450.6923 1469.3848 1547.2294 1581.3033 1612.8067 3081.9631 3127.7626 3140.1213 3155.4619 3171.0100 3513.9302 3536.3710 6.1181 9.3446 12.4301 9.4925 5.8478 8.7074 7.5263 14.3049 6.0551 10.5146 10.4932 10.9818 11.9867 1.2864 4.7319 6.1495 4.3437 5.2447 4.7721 5.2559 3.0411 6.6479 1.6512 6.1490 6.0730 1.8675 7.9642 10.3124 1.8270 9.1850 1.3693 1.8571 2.7162 1.4727 3.4963 7.4938 4.5363 3.3125 1.9273 2.3822 1.2897 1.4624 1.6014 2.4677 3.7457 1.2590 1.1141 2.1009 1.8886 1.9763 5.4296 5.7508 7.3191 1.0850 1.0894 1.0906 1.0928 1.0997 1.0656 1.0772 0.0027 0.0056 0.0145 0.0221 0.0419 0.1258 0.1258 0.2739 0.1563 0.3429 0.3825 0.5044 0.6181 0.0877 0.3662 0.5234 0.3938 0.5655 0.6166 0.8324 0.5629 1.4541 0.3845 1.6752 1.7922 0.5753 2.5687 3.4998 0.7292 3.9243 0.7028 0.9993 1.4743 0.8488 2.0567 4.5036 2.7994 2.2290 1.4174 1.8328 1.0986 1.3097 1.4758 2.4709 3.7822 1.3127 1.2738 2.4469 2.3417 2.5140 7.6582 8.4724 11.2169 6.0723 6.2791 6.3359 6.4108 6.5149 7.7521 7.9369 2.1578 0.6710 0.9423 1.0323 2.1612 2.7433 2.9881 1.6598 0.2690 4.0135 4.3581 0.1161 2.0939 114.0051 2.0255 3.0673 22.5659 29.5512 3.0112 86.9547 33.5999 8.7558 179.5703 23.2205 1.7577 45.4110 114.9356 135.7248 25.7339 21.2749 2.5437 42.1810 76.3197 1.9333 14.6279 82.5213 2.1409 2.0339 49.1195 70.9781 5.1739 39.4555 72.5154 157.0039 90.2181 1.1461 8.0899 16.6023 87.5041 295.4904 24.3114 34.0495 140.7724 29.8553 6.6635 15.1450 2.4362 18.5086 18.1314 18.9383 17 17 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