Gaussian 09 GINC-KIMIK2068 CBGUSER 000135264 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.0617 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,9.1/rA:12OO1N2N2N2C3C3C3C3HHH/rB:;;;;s3s4;s1s2s6;s3s5;s4s5;s8;s9;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28115.inp" -scrdir="/scratch/" chk=000135264.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 000135264 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 4 4 5 5 6 8 9 7 12 7 6 8 6 9 8 9 7 10 11 1.3632 0.981 1.2381 1.3428 1.3427 1.3427 1.3427 1.3429 1.3428 1.4496 1.0829 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 3 3 4 1 1 2 3 3 5 4 4 5 1 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 8 9 9 4 7 7 2 6 6 5 10 10 5 11 11 111.804 113.3685 113.3704 113.3643 126.6334 116.6793 116.6873 121.7293 112.661 125.6097 126.63 116.6843 116.6856 126.6334 116.6806 116.686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 6 6 9 9 6 6 9 9 8 8 3 3 4 4 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 6 6 8 8 6 6 9 9 8 8 9 9 7 7 7 7 2 6 4 7 5 10 3 7 5 11 3 10 4 11 1 2 1 2 -0.0228 -179.9675 0.0159 179.992 -0.0117 179.9978 -0.0187 -179.9948 0.018 179.9943 0.0111 -179.9984 -0.0145 -179.9909 179.9414 -0.0008 -0.0801 179.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 12 12 12 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= 1830 NPrTT= 9789 LenC2= 1759 LenP2D= 6739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.22D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01433 0.02011 0.02177 0.02439 0.02448 0.02449 0.02449 0.02449 0.04349 0.13372 0.16006 0.16146 0.17997 0.23118 0.23935 0.24996 0.26027 0.27930 0.35626 0.35661 0.37345 0.42826 0.51654 0.52087 0.52863 0.55837 0.56557 0.57072 0.59133 0.79166 RFO step: Lambda=-2.39656160D-06. 1 2 3 0.00182807 0.00000657 0.00000000 0.00000414 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.62746 1.88331 2.35626 2.58877 2.58144 2.58716 2.58351 2.58747 2.58570 2.86840 2.06677 2.06683 1.89923 2.00067 2.00014 1.99374 2.18515 2.02176 2.07628 2.15779 1.94947 2.17589 2.19313 2.04471 2.04535 2.19353 2.04413 2.04553 -0.00432 -3.13681 -0.00007 3.14091 0.00016 3.14148 0.00003 -3.14092 -0.00008 3.14151 -0.00020 -3.14152 0.00016 -3.14144 3.13653 0.00415 -0.00564 -3.13802 0.00011 -0.00028 0.00023 0.00009 -0.00014 -0.00007 -0.00002 -0.00004 -0.00015 -0.00015 0.00002 0.00001 -0.00007 0.00013 0.00013 0.00014 -0.00017 0.00001 0.00016 0.00006 -0.00004 -0.00001 -0.00012 0.00005 0.00007 -0.00011 0.00003 0.00008 0.00024 -0.00028 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00024 -0.00029 0.00028 -0.00025 -0.00075 0.00017 0.00058 -0.00011 -0.00003 0.00031 -0.00022 -0.00021 0.00000 -0.00035 -0.00004 -0.00004 0.00096 -0.00007 -0.00024 -0.00044 -0.00005 0.00039 -0.00034 -0.00031 0.00082 -0.00049 0.00034 -0.00016 -0.00019 0.00046 -0.00017 -0.00030 0.00363 -0.00406 0.00006 0.00055 -0.00015 0.00004 0.00001 -0.00050 -0.00001 0.00011 0.00015 -0.00005 -0.00006 -0.00019 0.00360 -0.00418 0.00406 -0.00372 0.00103 -0.00048 -0.00065 0.00020 -0.00008 -0.00047 0.00025 0.00023 -0.00013 0.00022 0.00007 0.00006 -0.00144 0.00035 0.00057 0.00085 -0.00023 -0.00049 0.00071 0.00051 -0.00112 0.00063 -0.00070 0.00029 0.00040 -0.00085 0.00026 0.00059 0.00097 -0.00108 0.00002 0.00013 -0.00007 0.00009 -0.00005 -0.00017 0.00015 -0.00017 0.00015 -0.00001 -0.00020 0.00013 0.00093 -0.00115 0.00103 -0.00105 0.00028 -0.00032 -0.00006 0.00008 -0.00011 -0.00016 0.00003 0.00001 -0.00013 -0.00013 0.00003 0.00003 -0.00048 0.00028 0.00034 0.00041 -0.00028 -0.00010 0.00038 0.00020 -0.00030 0.00014 -0.00035 0.00013 0.00022 -0.00039 0.00009 0.00029 0.00460 -0.00514 0.00008 0.00068 -0.00022 0.00013 -0.00004 -0.00066 0.00014 -0.00006 0.00030 -0.00005 -0.00026 -0.00006 0.00453 -0.00533 0.00509 -0.00477 2.62774 1.88299 2.35620 2.58885 2.58134 2.58700 2.58354 2.58748 2.58556 2.86827 2.06680 2.06686 1.89875 2.00095 2.00048 1.99415 2.18487 2.02166 2.07665 2.15799 1.94917 2.17603 2.19278 2.04484 2.04557 2.19314 2.04423 2.04582 0.00028 3.14123 0.00001 3.14159 -0.00006 -3.14157 -0.00001 -3.14159 0.00006 3.14145 0.00010 -3.14157 -0.00010 -3.14149 3.14106 -0.00118 -0.00055 3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000132 0.007894 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.468775e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 4 4 5 5 6 8 9 7 12 7 6 8 6 9 8 9 7 10 11 1.3904 0.9966 1.2469 1.3699 1.366 1.3691 1.3671 1.3692 1.3683 1.5179 1.0937 1.0937 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 7 6 6 8 3 3 4 1 1 2 3 3 5 4 4 5 1 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 8 9 9 4 7 7 2 6 6 5 10 10 5 11 11 108.818 114.6302 114.5997 114.2331 125.2001 115.8381 118.9618 123.632 111.6965 124.6692 125.657 117.153 117.19 125.6799 117.1201 117.2 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 12 12 8 8 6 6 9 9 6 6 9 9 8 8 3 3 4 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 6 6 8 8 6 6 9 9 8 8 9 9 7 7 7 2 6 4 7 5 10 3 7 5 11 3 10 4 11 1 2 1 -0.2475 180.2739 -0.0039 179.9606 0.009 -180.0065 0.0019 -179.9616 -0.0047 179.9953 -0.0114 -179.9958 0.009 -179.991 179.7099 0.2378 -0.3232 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,9.1/rA:12OO1N2N2N2C3C3C3C3HHH/rB:;;;;s3s4;s1s2s6;s3s5;s4s5;s8;s9;s1;/rC:;;;;;;;;;;;; 0.000000 2.273015 0.000000 3.561715 2.780158 0.000000 2.578507 3.543994 2.399498 0.000000 4.822875 4.954855 2.399572 2.399522 0.000000 2.341466 2.392555 1.342828 1.342670 2.681056 0.000000 1.363228 1.238114 2.377506 2.377476 4.130658 1.449602 0.000000 4.584565 4.115522 1.342704 2.681054 1.342916 2.244182 3.573791 0.000000 3.920700 4.632045 2.681041 1.342742 1.342782 2.244107 3.573795 2.244265 0.000000 5.558593 4.772991 2.069152 3.763937 2.069353 3.227735 4.441106 1.082883 3.227816 0.000000 4.531324 5.574660 3.764053 2.069251 2.069344 3.227733 4.441179 3.227963 1.083012 4.120054 0.000000 0.981014 2.382989 4.316610 3.559018 5.772307 3.206581 1.953010 5.440363 4.900746 6.364888 5.501646 0.000000 4.1557923 1.3195053 1.0015146 -10.05662 -10.02442 -10.01002 -10.00954 -1.05262 -1.00587 -0.96181 -0.88542 -0.88279 -0.70984 -0.66695 -0.60616 -0.54993 -0.52622 -0.46518 -0.45365 -0.42655 -0.41595 -0.41473 -0.35312 -0.33857 -0.33772 -0.33499 -0.29321 -0.25982 -0.24880 -0.23656 -0.14655 -0.11802 -0.03649 0.03179 0.04605 0.11491 0.11815 0.14019 0.14824 0.16114 0.16293 0.20933 0.21027 0.24643 0.25180 0.26184 0.26778 0.27481 0.29324 0.32827 0.34832 0.36850 0.37346 0.41284 0.42269 0.44235 0.47221 0.48340 0.50122 0.53029 0.55436 0.55701 0.59516 0.61046 0.62758 0.64498 0.65487 0.66909 0.73340 0.74491 0.77629 0.78989 0.80303 0.82915 0.86321 0.89000 0.99444 1.07763 1.14615 1.20152 1.28849 1.31436 1.40252 1.58362 1.70155 22.29857 22.42370 22.42719 22.56058 31.42397 31.43093 31.49863 41.44815 41.51909 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 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 -18.82592 -18.78354 -14.05502 -14.05362 -14.05332 -10.05662 -10.02442 -10.01002 -10.00954 -1.05262 -1.00587 -0.96181 -0.88542 -0.88279 -0.70984 -0.66695 -0.60616 -0.54993 -0.52622 -0.46518 -0.45365 -0.42655 -0.41595 -0.41473 -0.35312 -0.33857 -0.33772 -0.33499 -0.29321 -0.25982 -0.24880 -0.23656 -0.14655 -0.11802 -0.03649 0.03179 0.04605 0.11491 0.11815 0.14019 0.14824 0.16114 0.16293 0.20933 0.21027 0.24643 0.25180 0.26184 0.26778 0.27481 0.29324 0.32827 0.34832 0.36850 0.37346 0.41284 0.42269 0.44235 0.47221 0.48340 0.50122 0.53029 0.55436 0.55701 0.59516 0.61046 0.62758 0.64498 0.65487 0.66909 0.73340 0.74491 0.77629 0.78989 0.80303 0.82915 0.86321 0.89000 0.99444 1.07763 1.14615 1.20152 1.28849 1.31436 1.40252 1.58362 1.70155 22.29857 22.42370 22.42719 22.56058 31.42397 31.43093 31.49863 41.44815 41.51909 0.58053 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.09535 0.02387 0.08340 -0.00924 -0.00811 0.01788 0.00489 -0.01348 0.00366 0.00387 0.00001 0.00206 0.03071 0.00012 0.02154 -0.04433 -0.00001 0.01014 0.00002 -0.00001 0.00568 -0.00304 0.00324 0.00000 0.00000 0.00004 0.05322 0.00009 -0.00406 0.00717 0.00234 -0.01482 0.03303 0.01017 -0.02504 0.00017 0.00115 0.00535 -0.01213 0.00007 0.01349 0.00001 -0.00350 -0.00154 0.00004 0.00911 -0.01036 -0.00196 -0.00040 -0.00510 -0.01229 -0.00006 0.00001 0.00916 -0.01109 0.00157 -0.00208 -0.00318 0.00003 -0.01019 -0.00001 0.00724 0.00802 0.02375 0.00006 -0.00746 0.02451 -0.03022 0.01277 0.01810 0.02094 -0.01236 -0.00852 -0.00027 0.00745 -0.03499 -0.08607 0.10893 -0.00118 0.00025 -0.00158 0.00140 -0.00023 -0.00184 -0.00435 -1.57607 0.71504 0.45927 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.12670 0.03175 0.11116 -0.01232 -0.01082 0.02411 0.00657 -0.01790 0.00484 0.00496 0.00001 0.00280 0.04130 0.00017 0.02902 -0.05970 -0.00001 0.01381 0.00003 -0.00001 0.00765 -0.00396 0.00448 0.00000 -0.00001 0.00005 0.07133 0.00011 -0.00532 0.00963 0.00303 -0.01998 0.04469 0.01386 -0.03395 0.00023 0.00188 0.00765 -0.01593 0.00010 0.01753 0.00001 -0.00551 -0.00328 0.00005 0.01322 -0.01227 -0.00205 -0.00002 -0.00696 -0.01722 -0.00008 0.00001 0.01166 -0.01578 0.00206 -0.00377 -0.00696 0.00004 -0.01475 -0.00001 0.01041 0.01204 0.03592 0.00009 -0.01092 0.03749 -0.04647 0.01991 0.02829 0.03136 -0.01738 -0.01100 0.00172 0.01249 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AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,9.1/rA:12OO1N2N2N2C3C3C3C3HHH/rB:;;;;s3s4;s1s2s6;s3s5;s4s5;s8;s9;s1;/rC:;;;;;;;;;;;; 0.000000 2.325574 0.000000 3.645034 2.831827 0.000000 2.696494 3.646360 2.431709 0.000000 4.961266 5.054650 2.433418 2.433803 0.000000 2.407827 2.451917 1.369916 1.369064 2.738355 0.000000 1.390394 1.246879 2.448097 2.488145 4.255880 1.517891 0.000000 4.710400 4.193762 1.366041 2.731174 1.369231 2.302728 3.683089 0.000000 4.062852 4.752054 2.730633 1.367132 1.368293 2.302535 3.708974 2.298908 0.000000 5.686756 4.845752 2.103775 3.824862 2.107012 3.294841 4.549257 1.093688 3.292214 0.000000 4.687146 5.708815 3.824354 2.104407 2.106317 3.294389 4.587134 3.292480 1.093721 4.194756 0.000000 0.996604 2.404330 4.388636 3.690460 5.913084 3.272065 1.954571 5.557279 5.055533 6.478619 5.679032 0.000000 3.9969327 1.2495977 0.9519746 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= 95 95 95 95 95 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1830 NPrTT= 9789 LenC2= 1756 LenP2D= 6685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.65D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -468.161238175974 -468.110527379969 0.050710796005 -468.102491485303 0.008035894666 -468.006666407456 0.095825077847 -468.306523504129 -0.299857096673 -468.311001886827 -0.004478382698 -468.315674571391 -0.004672684564 -468.316457805747 -0.000783234356 -468.316526494917 -0.000068689170 -468.316530355699 -0.000003860782 -468.316466769418 0.000063586282 -468.316465585167 0.000001184250 -468.316466975689 -0.000001390522 -468.316466994146 -0.000000018456 -468.316467009074 -0.000000014929 -468.316467012044 -0.000000002970 -468.316467012273 -0.000000000229 -468.316467012277 -0.000000000004 -468.316467012280 -0.000000000003 -468.316467012 19 4.671270809478e+02 -1.929318307566e+03 5.772964227992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19758811e-01 5.94235008e-01 -4.05410384e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 7 6 6 6 6 1 1 1 -0.005930970 0.025350607 0.000014309 0.009098015 -0.021133149 0.000050225 0.003915365 -0.016194234 -0.000029574 -0.000926684 0.015979413 -0.000030090 -0.017899393 0.000635771 -0.000026793 0.001543816 0.002890209 0.000079947 0.034479371 -0.004066383 -0.000110346 -0.013538568 -0.026194873 0.000008792 -0.013261559 0.026705428 0.000049187 -0.004223160 -0.007299257 -0.000001891 -0.004045294 0.007345235 -0.000007489 0.010789060 -0.004018768 0.000003722 0.034479371 0.012145431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.325587027487 -468.325617731885 -0.000030704398 -468.325598854378 0.000018877506 -468.325621329284 -0.000022474905 -468.325622119917 -0.000000790633 -468.325622197849 -0.000000077932 -468.325622199773 -0.000000001924 -468.325622199904 -0.000000000131 -468.325622199908 -0.000000000005 -468.325622199910 -0.000000000001 -468.325622200 10 4.664489356835e+02 -1.910434024981e+03 5.683344639253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 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 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 -18.832448 -18.791728 -14.056965 -14.056943 -14.055822 -10.065176 -10.031762 -10.014723 -10.014637 -1.043133 -0.985087 -0.962010 -0.869820 -0.868338 -0.692403 -0.658427 -0.598966 -0.538299 -0.516444 -0.450771 -0.450634 -0.429508 -0.416524 -0.409500 -0.358344 -0.339199 -0.331796 -0.329194 -0.296098 -0.262983 -0.246957 -0.238515 -0.147475 -0.121723 -0.047788 0.022646 0.031414 0.102895 0.105587 0.120656 0.137526 0.151824 0.160061 0.203638 0.213967 0.226628 0.234181 0.242129 0.266101 0.267322 0.295543 0.317001 0.348473 0.362089 0.369120 0.395962 0.407413 0.426523 0.444626 0.464612 0.502061 0.520299 0.528908 0.557095 0.595352 0.609022 0.619721 0.640977 0.649567 0.659878 0.722691 0.747014 0.768883 0.784221 0.797418 0.822640 0.863963 0.887577 0.989637 1.052585 1.128440 1.176126 1.282029 1.314946 1.405212 1.572399 1.687934 22.295409 22.406728 22.414210 22.517802 31.419275 31.425479 31.493216 41.437125 41.507084 29.115827 29.116838 22.044639 22.045297 22.045875 15.956767 15.955461 15.955136 15.955203 2.498643 1.827010 2.847214 2.121861 2.134991 1.843955 1.797163 1.879853 1.656022 1.641480 1.302587 1.682051 2.264982 1.525813 1.565420 2.364647 2.098627 1.495536 1.613067 2.416485 2.299270 1.988335 2.168411 1.988439 1.785498 2.251890 1.640129 2.337883 1.729744 1.872311 2.512518 2.280497 1.305077 1.491574 1.412685 1.257978 2.409567 2.229846 2.254603 1.086210 1.239518 1.256180 1.752763 1.602262 2.555489 1.333754 2.957345 1.797659 2.041108 3.637590 3.100403 2.145607 3.802769 2.042425 2.218944 2.014091 1.970610 2.436722 2.426109 2.119508 2.305445 2.805446 2.340641 2.594726 2.568452 2.626879 2.617022 2.695283 2.515853 2.865711 2.749349 2.745262 2.691548 3.890646 3.672284 4.109480 4.897534 5.155056 57.414814 57.400107 57.399904 57.382461 80.073409 80.073740 80.069446 105.853516 105.842321 4.664489356835D+02 PT199.100S 2017-07-10T08:23:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C H H H -0.378101 -0.194615 0.050562 0.055916 0.044145 -0.056596 0.167368 -0.311177 -0.318051 0.273731 0.272560 0.394258 0.00000 -10.06518 -10.03176 -10.01472 -10.01464 -1.04313 -0.98509 -0.96201 -0.86982 -0.86834 -0.69240 -0.65843 -0.59897 -0.53830 -0.51644 -0.45077 -0.45063 -0.42951 -0.41652 -0.40950 -0.35834 -0.33920 -0.33180 -0.32919 -0.29610 -0.26298 -0.24696 -0.23852 -0.14748 -0.12172 -0.04779 0.02265 0.03141 0.10289 0.10559 0.12066 0.13753 0.15182 0.16006 0.20364 0.21397 0.22663 0.23418 0.24213 0.26610 0.26732 0.29554 0.31700 0.34847 0.36209 0.36912 0.39596 0.40741 0.42652 0.44463 0.46461 0.50206 0.52030 0.52891 0.55710 0.59535 0.60902 0.61972 0.64098 0.64957 0.65988 0.72269 0.74701 0.76888 0.78422 0.79742 0.82264 0.86396 0.88758 0.98964 1.05258 1.12844 1.17613 1.28203 1.31495 1.40521 1.57240 1.68793 22.29541 22.40673 22.41421 22.51780 31.41927 31.42548 31.49322 41.43713 41.50708 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 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 -18.83245 -18.79173 -14.05696 -14.05694 -14.05582 -10.06518 -10.03176 -10.01472 -10.01464 -1.04313 -0.98509 -0.96201 -0.86982 -0.86834 -0.69240 -0.65843 -0.59897 -0.53830 -0.51644 -0.45077 -0.45063 -0.42951 -0.41652 -0.40950 -0.35834 -0.33920 -0.33180 -0.32919 -0.29610 -0.26298 -0.24696 -0.23852 -0.14748 -0.12172 -0.04779 0.02265 0.03141 0.10289 0.10559 0.12066 0.13753 0.15182 0.16006 0.20364 0.21397 0.22663 0.23418 0.24213 0.26610 0.26732 0.29554 0.31700 0.34847 0.36209 0.36912 0.39596 0.40741 0.42652 0.44463 0.46461 0.50206 0.52030 0.52891 0.55710 0.59535 0.60902 0.61972 0.64098 0.64957 0.65988 0.72269 0.74701 0.76888 0.78422 0.79742 0.82264 0.86396 0.88758 0.98964 1.05258 1.12844 1.17613 1.28203 1.31495 1.40521 1.57240 1.68793 22.29541 22.40673 22.41421 22.51780 31.41927 31.42548 31.49322 41.43713 41.50708 0.58054 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.09480 0.01984 0.08587 -0.00723 -0.00568 0.01664 0.00404 -0.01421 0.00332 0.00422 0.00152 0.00396 0.03586 0.01384 -0.00020 -0.04577 0.00493 0.00004 0.00011 -0.00004 0.00404 -0.00257 0.00282 0.00002 0.00001 0.00031 0.05346 0.00114 -0.00599 -0.00785 0.01601 0.02938 -0.00593 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0.000022008 -0.000050377 0.000000108 -0.000022481 0.000007221 0.000018425 0.000025921 -0.000003640 -0.000281735 -0.000013050 0.000022084 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,9.1/rA:12OO1N2N2N2C3C3C3C3HHH/rB:;;;;s3s4;s1s2s6;s3s5;s4s5;s8;s9;s1;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000135264 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0617 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,9.1/rA:12OO1N2N2N2C3C3C3C3HHH/rB:;;;;s3s4;s1s2s6;s3s5;s4s5;s8;s9;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32741.inp" -scrdir="/scratch/" chk=000135264-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 000135264 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (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| 0.001063 0.000256 0.009040 0.002166 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.342338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 407.3249959191 96 228 96 32 32 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,9.1/rA:12OO1N2N2N2C3C3C3C3HHH/rB:;;;;s3s4;s1s2s6;s3s5;s4s5;s8;s9;s1;/rC:;;;;;;;;;;;; 0.000000 2.325575 0.000000 3.645034 2.831826 0.000000 2.696494 3.646360 2.431709 0.000000 4.961267 5.054650 2.433418 2.433804 0.000000 2.407827 2.451917 1.369916 1.369064 2.738355 0.000000 1.390395 1.246879 2.448096 2.488145 4.255880 1.517892 0.000000 4.710400 4.193761 1.366041 2.731174 1.369231 2.302728 3.683089 0.000000 4.062852 4.752054 2.730634 1.367132 1.368293 2.302535 3.708974 2.298909 0.000000 5.686756 4.845751 2.103775 3.824862 2.107012 3.294840 4.549256 1.093688 3.292214 0.000000 4.687146 5.708815 3.824354 2.104407 2.106317 3.294388 4.587133 3.292480 1.093721 4.194756 0.000000 0.996604 2.404330 4.388635 3.690460 5.913084 3.272065 1.954571 5.557278 5.055532 6.478619 5.679032 0.000000 C4H3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,9.1/rA:12OO1N2N2N2C3C3C3C3HHH/rB:;;;;s3s4;s1s2s6;s3s5;s4s5;s8;s9;s1;/rC:;;;;;;;;;;;; 3.9969318 1.2495978 0.9519746 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= 1830 NPrTT= 9789 LenC2= 1756 LenP2D= 6685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.65D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -468.164697296747 -468.205326130138 -0.040628833391 -468.236402988540 -0.031076858402 -467.841585854163 0.394817134377 -468.288372833988 -0.446786979825 -468.321108456156 -0.032735622168 -468.325524194819 -0.004415738663 -468.325660938156 -0.000136743337 -468.325678663197 -0.000017725041 -468.325680021488 -0.000001358291 -468.325624477022 0.000055544466 -468.325624409703 0.000000067319 -468.325624525994 -0.000000116290 -468.325624542890 -0.000000016897 -468.325624550793 -0.000000007903 -468.325624551932 -0.000000001139 -468.325624551971 -0.000000000039 -468.325624551975 -0.000000000003 -468.325624552 18 4.664489210702e+02 -1.910433984481e+03 5.683344429402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 939524096 MDV= 928635071 LenX= 928635071 LenY= 928625414 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= 4656 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11788219. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.25D-15 2.56D-09 XBig12= 1.69D+02 8.81D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.25D-15 2.56D-09 XBig12= 1.08D+02 3.32D+00. 36 vectors produced by pass 2 Test12= 5.25D-15 2.56D-09 XBig12= 9.99D-01 1.64D-01. 36 vectors produced by pass 3 Test12= 5.25D-15 2.56D-09 XBig12= 1.26D-03 6.80D-03. 33 vectors produced by pass 4 Test12= 5.25D-15 2.56D-09 XBig12= 3.53D-07 1.39D-04. 11 vectors produced by pass 5 Test12= 5.25D-15 2.56D-09 XBig12= 6.52D-11 1.37D-06. 2 vectors produced by pass 6 Test12= 5.25D-15 2.56D-09 XBig12= 6.40D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 190 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.746 0.898 73.061 0.004 -0.006 29.398 168.980 10.467 179.200 0.014 -0.050 44.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT200.600S 2017-07-10T08:24:38.000+02:00 -18.83245 -18.79173 -14.05697 -14.05694 -14.05582 -10.06518 -10.03176 -10.01472 -10.01464 -1.04313 -0.98509 -0.96201 -0.86982 -0.86834 -0.69240 -0.65843 -0.59897 -0.53830 -0.51644 -0.45077 -0.45063 -0.42951 -0.41652 -0.40950 -0.35834 -0.33920 -0.33180 -0.32919 -0.29610 -0.26298 -0.24696 -0.23852 -0.14748 -0.12172 -0.04779 0.02265 0.03141 0.10289 0.10559 0.12066 0.13753 0.15183 0.16006 0.20364 0.21397 0.22663 0.23418 0.24213 0.26610 0.26732 0.29554 0.31700 0.34847 0.36209 0.36912 0.39596 0.40741 0.42653 0.44462 0.46461 0.50206 0.52030 0.52891 0.55709 0.59534 0.60902 0.61972 0.64098 0.64957 0.65987 0.72269 0.74701 0.76889 0.78422 0.79742 0.82264 0.86396 0.88758 0.98963 1.05258 1.12844 1.17612 1.28203 1.31494 1.40521 1.57240 1.68794 22.29541 22.40673 22.41421 22.51780 31.41927 31.42548 31.49322 41.43713 41.50708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C H H H -0.380959 -0.188167 0.022358 0.028815 0.014690 -0.034546 0.169002 -0.279477 -0.283497 0.270180 0.268965 0.392636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N C C C C 0.011676 -0.188167 0.022358 0.028815 0.014690 -0.034546 0.169002 -0.009297 -0.014532 0.00000 1.70843826e-01 5.52691631e-01 1.04225436e-03 8.87459363e+01 8.98366863e-01 7.30606639e+01 3.80423270e-03 -5.55292109e-03 2.93976582e+01 -25.2602 -4.7139 -2.9836 -0.0005 0.0006 0.0010 8.3136 123.1320 206.2836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8154 123.1316 206.2835 319.3165 370.7571 413.9308 476.4345 611.3921 615.6824 658.8701 698.8561 758.0539 836.1464 915.6196 930.9271 986.7617 1036.7666 1106.4077 1133.4679 1184.8146 1205.5680 1338.1737 1377.6078 1403.6696 1451.8564 1469.2637 1651.6924 3173.9754 3178.4639 3509.6070 8.3741 10.3362 7.8248 3.3297 9.9158 3.7740 9.7345 5.0596 1.2672 9.5330 3.2907 6.5482 9.0758 13.8916 1.5802 1.4963 3.5514 3.8915 12.6324 5.2147 2.2638 2.6928 1.3195 2.1699 6.6767 3.7618 10.1138 1.0920 1.0966 1.0642 0.0030 0.0923 0.1962 0.2000 0.8031 0.3810 1.3019 1.1143 0.2830 2.4383 0.9469 2.2170 3.7385 6.8617 0.8068 0.8584 2.2491 2.8067 9.5622 4.3130 1.9386 2.8410 1.4754 2.5190 8.2919 4.7847 16.2564 6.4813 6.5270 7.7230 1.0080 0.3157 2.7530 0.1394 4.4451 13.1614 3.0698 75.4337 89.7045 16.0358 86.9836 1.1493 5.9078 0.2154 7.9817 0.0058 250.2052 0.1592 0.2529 4.8982 23.2212 92.9048 32.1710 34.7225 81.2528 53.1357 176.0869 12.3866 6.0442 46.1086 8 8 7 7 7 6 6 6 6 1 1 1 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 0.41 0.00 0.00 -0.42 0.00 0.00 0.35 0.00 0.00 0.19 0.00 0.00 0.21 0.00 0.00 -0.36 0.00 0.00 -0.39 0.00 0.00 0.48 0.00 0.00 -0.36 0.00 0.00 -0.02 0.00 0.00 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