Gaussian 09 GINC-KIMIK2030 CBGUSER 000057995 EM64L-G09RevD.01 23-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 327.5666191999999 0 1 AuxInfo=1/0/N:20,18,21,17,12,16,19,15,11,13,14,1,2,3,4,5,6,7,10,8,9/E:(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.2/rA:29ClFFFFFFOON2CCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s8;s11;s2s3s4s11;s5s6s7s11;s10s12;s15;s16;s16;s1s17;s18;s19s20;s12;s12;s8;s17;s18;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22447.inp" -scrdir="/scratch/" chk=000057995.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057995 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 35 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 8 9 9 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 20 20 21 19 13 13 13 14 14 14 11 24 10 29 15 12 13 14 15 22 23 16 17 18 19 25 20 26 21 21 27 28 1.7211 1.3523 1.3515 1.3514 1.3529 1.3504 1.3514 1.4288 0.9725 1.3937 0.972 1.302 1.5466 1.5305 1.5264 1.536 1.0965 1.0975 1.4698 1.3871 1.3871 1.395 1.0836 1.3947 1.0865 1.395 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 9 8 8 8 12 12 13 11 11 11 15 15 22 2 2 2 3 3 4 5 5 5 6 6 7 10 10 12 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 19 19 20 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 24 29 15 12 13 14 13 14 14 15 22 23 22 23 23 3 4 11 4 11 11 6 7 11 7 11 11 12 16 16 17 18 18 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 107.8881 101.6351 112.4483 109.656 107.2062 107.4392 109.1635 113.0912 110.1073 114.4576 110.167 109.8804 108.6886 105.7726 107.5822 107.3112 107.4935 111.217 107.5211 111.5843 111.4923 106.9332 107.3534 111.2594 107.6401 112.0197 111.3852 123.6601 117.0605 119.2624 119.4609 119.4047 121.1343 119.4295 121.2617 119.3075 119.4381 121.0357 119.5263 120.0425 119.9597 119.9978 120.001 120.0002 119.9988 119.9993 120.8128 119.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 29 9 9 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 11 11 22 22 23 23 10 10 12 12 15 15 18 18 15 15 17 17 16 16 25 25 16 16 26 26 1 1 17 17 18 18 27 27 8 8 8 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 10 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 14 15 12 16 15 22 23 15 22 23 15 22 23 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 10 16 10 16 10 16 17 18 17 18 19 25 19 25 20 26 20 26 1 21 1 21 21 27 21 27 20 28 20 28 19 28 19 28 58.1324 -60.2606 -178.5876 -179.9708 -178.483 -0.0001 62.8263 -174.3503 -55.9905 179.999 -57.1776 61.1821 -57.0575 65.7659 -175.8743 178.7081 58.9163 -61.3307 59.9962 -59.7956 179.9574 -64.7106 175.4976 55.2506 -61.1492 179.2163 58.5909 59.9966 -59.6379 179.7367 -177.5847 62.7808 -57.8446 -57.8327 123.7159 178.5477 0.0963 63.2762 -115.1751 91.5326 -88.553 -89.9149 89.9995 179.9236 -0.4751 0.0108 179.612 -179.9214 0.0298 -0.0085 179.9428 -179.9432 -0.0191 0.4477 -179.6282 0.0146 179.9875 -179.9374 0.0355 179.9495 -0.0562 0.0254 -179.9803 -0.0231 179.9825 -179.9961 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55742 LenC2= 9254 LenP2D= 29965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.33D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00392 0.00470 0.00525 0.00694 0.01372 0.01702 0.02019 0.02142 0.02156 0.02157 0.02161 0.02170 0.02214 0.02240 0.02259 0.03238 0.03662 0.04689 0.05429 0.05513 0.06511 0.07711 0.07896 0.08338 0.08630 0.08864 0.09559 0.13887 0.15562 0.15914 0.15971 0.16005 0.16016 0.17303 0.18034 0.20103 0.21599 0.22003 0.22751 0.23467 0.24449 0.24692 0.24993 0.25013 0.25117 0.25649 0.26051 0.26522 0.27228 0.28716 0.29250 0.29945 0.30908 0.31845 0.33970 0.34118 0.35155 0.35241 0.35278 0.35575 0.37783 0.42254 0.42599 0.42901 0.44396 0.46391 0.46552 0.47262 0.48176 0.49409 0.50705 0.51622 0.53215 0.53246 0.54605 0.54660 0.54932 0.67509 0.73598 0.84658 RFO step: Lambda=-6.06448672D-07. 1 2 3 0.00116980 0.00000123 0.00000000 0.00000097 0.00000022 0.00000022 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 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 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 3.44188 2.68365 2.66745 2.63299 2.67339 2.68105 2.63876 2.70843 1.94615 2.72729 1.87584 2.50087 2.96236 2.95458 2.97203 2.90351 2.08028 2.08943 2.80513 2.69298 2.69372 2.65314 2.05983 2.66225 2.06823 2.66157 2.67098 2.06823 2.06658 1.84792 1.80164 2.01893 1.99562 1.84738 1.89509 1.87954 1.91369 1.93165 2.00844 1.89323 1.86543 1.91627 1.89669 1.87924 1.85392 1.87521 1.95004 1.87166 1.92079 1.98579 1.85311 1.86829 1.91445 1.87135 1.96834 1.98128 1.96637 2.23739 2.07870 2.12898 2.07932 2.07480 2.07773 2.10384 2.10156 2.10660 2.10219 2.07414 2.07040 2.07274 2.14003 2.10454 2.09375 2.08489 2.06244 2.10608 2.11466 -0.46256 -2.52843 1.68031 3.06487 -3.12597 -0.02624 0.84146 2.99525 -1.26613 2.88898 -1.24042 0.78139 -1.29128 0.86250 2.88431 -3.12308 1.10499 -0.99583 1.01858 -1.03654 -3.13736 -1.07299 -3.12811 1.05425 -1.06052 -3.12192 1.02842 1.13111 -0.93029 -3.06313 -3.08110 1.14068 -0.99216 -0.71234 2.46691 -2.85383 0.32541 1.37808 -1.72586 0.53029 -2.62553 -2.65552 0.47185 3.11258 -0.01697 -0.01482 3.13882 -3.13067 0.03502 -0.00286 -3.12036 -3.12634 0.02090 0.00323 -3.13273 0.01543 -3.12981 3.13331 -0.01193 3.13873 -0.00198 -0.00851 3.13396 -0.00983 3.13088 3.13539 -0.00708 -0.00002 -0.00009 -0.00001 0.00004 0.00012 -0.00018 0.00000 0.00002 -0.00031 0.00008 0.00001 0.00000 -0.00019 0.00007 0.00006 0.00003 -0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00022 -0.00004 -0.00017 -0.00009 0.00001 0.00005 0.00004 0.00002 -0.00004 -0.00020 0.00007 0.00004 0.00005 0.00006 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00001 -0.00001 -0.00001 0.00002 -0.00011 0.00009 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00003 -0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 -0.00001 0.00004 0.00025 -0.00020 -0.00008 -0.00002 -0.00022 0.00016 0.00001 -0.00016 -0.00024 0.00013 0.00018 0.00010 -0.00003 0.00005 0.00021 -0.00007 0.00001 0.00003 0.00007 0.00007 0.00002 0.00004 0.00003 0.00000 0.00003 -0.00048 -0.00003 -0.00013 -0.00032 -0.00003 0.00008 0.00022 0.00023 -0.00020 -0.00030 0.00028 -0.00011 0.00004 0.00007 0.00005 0.00004 0.00004 -0.00003 0.00003 0.00001 -0.00008 -0.00004 -0.00003 0.00018 0.00023 -0.00019 -0.00014 0.00017 0.00004 -0.00019 -0.00012 -0.00001 0.00013 -0.00006 -0.00006 0.00012 -0.00006 0.00002 0.00004 0.00006 -0.00003 -0.00003 -0.00006 0.00006 0.00000 0.00007 -0.00005 -0.00002 -0.00076 -0.00084 -0.00062 0.00020 0.00041 0.00084 0.00017 0.00022 0.00036 0.00010 0.00015 0.00029 0.00011 0.00016 0.00030 -0.00076 -0.00079 -0.00079 -0.00049 -0.00053 -0.00052 -0.00078 -0.00082 -0.00081 -0.00054 -0.00049 -0.00055 -0.00073 -0.00069 -0.00074 -0.00044 -0.00040 -0.00045 -0.00057 -0.00097 -0.00075 -0.00114 -0.00087 -0.00126 0.00086 0.00090 0.00133 0.00137 0.00000 -0.00013 -0.00003 -0.00016 -0.00013 0.00003 -0.00009 0.00007 0.00016 0.00015 0.00029 0.00028 0.00011 0.00017 -0.00005 0.00002 -0.00015 -0.00003 -0.00014 -0.00002 0.00001 -0.00011 -0.00006 -0.00018 -0.00007 -0.00015 0.00006 -0.00005 0.00003 -0.00024 0.00005 0.00023 -0.00035 0.00010 0.00001 0.00001 -0.00035 0.00015 0.00015 0.00013 0.00000 -0.00002 -0.00010 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00006 -0.00014 -0.00014 -0.00023 -0.00024 0.00031 0.00010 0.00004 0.00000 -0.00015 0.00011 0.00002 -0.00015 0.00002 0.00018 0.00000 0.00007 -0.00011 -0.00007 -0.00008 0.00018 0.00005 -0.00014 0.00004 0.00001 -0.00008 0.00011 -0.00011 0.00008 0.00000 -0.00004 0.00008 -0.00005 0.00007 -0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00143 -0.00127 -0.00129 -0.00056 0.00008 -0.00069 0.00116 0.00094 0.00121 0.00080 0.00058 0.00085 0.00088 0.00066 0.00093 0.00261 0.00274 0.00276 0.00296 0.00308 0.00310 0.00285 0.00297 0.00299 0.00153 0.00150 0.00146 0.00149 0.00145 0.00141 0.00164 0.00160 0.00156 -0.00013 0.00056 -0.00005 0.00065 -0.00019 0.00051 -0.00068 -0.00062 -0.00150 -0.00144 -0.00012 -0.00015 -0.00019 -0.00022 0.00018 -0.00001 0.00024 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00010 -0.00015 0.00009 0.00004 0.00015 0.00002 0.00015 0.00002 -0.00010 0.00004 -0.00005 0.00009 -0.00002 -0.00022 0.00006 -0.00001 0.00028 -0.00044 -0.00002 0.00021 -0.00057 0.00026 0.00002 -0.00015 -0.00059 0.00028 0.00033 0.00023 -0.00003 0.00003 0.00010 -0.00007 0.00004 0.00003 0.00007 0.00003 0.00002 0.00003 0.00004 0.00001 0.00003 -0.00054 -0.00017 -0.00027 -0.00055 -0.00026 0.00039 0.00033 0.00027 -0.00021 -0.00045 0.00039 -0.00009 -0.00012 0.00009 0.00023 0.00004 0.00011 -0.00014 -0.00004 -0.00007 0.00010 0.00001 -0.00017 0.00022 0.00024 -0.00027 -0.00003 0.00005 0.00012 -0.00018 -0.00016 0.00007 0.00008 0.00001 -0.00009 0.00008 -0.00008 0.00002 0.00006 0.00007 0.00001 -0.00007 -0.00001 0.00004 -0.00004 0.00006 -0.00006 0.00000 -0.00218 -0.00210 -0.00192 -0.00035 0.00049 0.00015 0.00133 0.00116 0.00157 0.00090 0.00073 0.00114 0.00100 0.00082 0.00124 0.00186 0.00194 0.00197 0.00247 0.00255 0.00259 0.00206 0.00215 0.00218 0.00099 0.00100 0.00091 0.00075 0.00076 0.00067 0.00119 0.00120 0.00111 -0.00070 -0.00040 -0.00079 -0.00049 -0.00106 -0.00076 0.00018 0.00028 -0.00017 -0.00007 -0.00012 -0.00028 -0.00022 -0.00038 0.00005 0.00002 0.00015 0.00011 0.00015 0.00014 0.00031 0.00030 0.00001 0.00002 0.00004 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00007 -0.00011 -0.00009 3.44185 2.68343 2.66751 2.63298 2.67366 2.68061 2.63873 2.70864 1.94558 2.72755 1.87586 2.50072 2.96177 2.95486 2.97236 2.90374 2.08025 2.08945 2.80523 2.69292 2.69377 2.65317 2.05989 2.66228 2.06824 2.66159 2.67102 2.06824 2.06661 1.84738 1.80147 2.01866 1.99508 1.84712 1.89548 1.87987 1.91396 1.93144 2.00799 1.89362 1.86534 1.91615 1.89678 1.87947 1.85396 1.87532 1.94990 1.87162 1.92072 1.98589 1.85312 1.86812 1.91467 1.87159 1.96807 1.98125 1.96642 2.23751 2.07851 2.12883 2.07939 2.07488 2.07774 2.10375 2.10164 2.10653 2.10222 2.07420 2.07046 2.07275 2.13996 2.10453 2.09380 2.08485 2.06251 2.10601 2.11466 -0.46475 -2.53054 1.67839 3.06452 -3.12548 -0.02609 0.84279 2.99640 -1.26456 2.88988 -1.23969 0.78253 -1.29028 0.86333 2.88555 -3.12122 1.10693 -0.99386 1.02105 -1.03398 -3.13477 -1.07093 -3.12596 1.05643 -1.05952 -3.12092 1.02933 1.13187 -0.92953 -3.06246 -3.07991 1.14188 -0.99105 -0.71304 2.46651 -2.85463 0.32492 1.37703 -1.72661 0.53047 -2.62525 -2.65569 0.47177 3.11246 -0.01725 -0.01504 3.13844 -3.13062 0.03504 -0.00271 -3.12024 -3.12618 0.02104 0.00354 -3.13243 0.01544 -3.12978 3.13336 -0.01187 3.13873 -0.00200 -0.00850 3.13396 -0.00992 3.13081 3.13529 -0.00717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000054 0.006394 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.805213e-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 1 2 3 4 5 6 7 8 8 9 9 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 20 20 21 19 13 13 13 14 14 14 11 24 10 29 15 12 13 14 15 22 23 16 17 18 19 25 20 26 21 21 27 28 1.8214 1.4201 1.4116 1.3933 1.4147 1.4187 1.3964 1.4332 1.0299 1.4432 0.9927 1.3234 1.5676 1.5635 1.5727 1.5365 1.1008 1.1057 1.4844 1.4251 1.4255 1.404 1.09 1.4088 1.0945 1.4084 1.4134 1.0945 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 10 9 8 8 8 12 12 13 11 11 11 15 15 22 2 2 2 3 3 4 5 5 5 6 6 7 10 10 12 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 19 19 20 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 24 29 15 12 13 14 13 14 14 15 22 23 22 23 23 3 4 11 4 11 11 6 7 11 7 11 11 12 16 16 17 18 18 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 105.8778 103.2263 115.6761 114.3408 105.847 108.5805 107.6899 109.6463 110.6754 115.0754 108.4742 106.8815 109.794 108.6726 107.6727 106.2218 107.4414 111.7293 107.238 110.0534 113.7774 106.1752 107.0449 109.6899 107.2203 112.7776 113.5188 112.6644 128.1932 119.1007 121.9818 119.1362 118.8771 119.045 120.5409 120.4105 120.6995 120.4469 118.8395 118.625 118.7592 122.615 120.5811 119.9632 119.4554 118.1693 120.6694 121.1612 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 24 24 24 29 9 9 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 11 11 22 22 23 23 10 10 12 12 15 15 18 18 15 15 17 17 16 16 25 25 16 16 26 26 1 1 17 17 18 18 27 8 8 8 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 10 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 14 15 12 16 15 22 23 15 22 23 15 22 23 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 10 16 10 16 10 16 17 18 17 18 19 25 19 25 20 26 20 26 1 21 1 21 21 27 21 27 20 28 20 28 19 28 19 -26.5029 -144.8685 96.2744 175.6042 -179.1046 -1.5032 48.2124 171.6149 -72.5441 165.5266 -71.0709 44.7701 -73.9849 49.4177 165.2587 -178.939 63.3111 -57.0569 58.3605 -59.3893 -179.7573 -61.4778 -179.2277 60.4043 -60.7631 -178.8729 58.9243 64.8079 -53.3019 -175.5046 -176.5342 65.356 -56.8467 -40.8139 141.3435 -163.5127 18.6446 78.9583 -98.8843 30.3832 -150.432 -152.15 27.0348 178.3375 -0.9722 -0.8493 179.841 -179.374 2.0065 -0.1636 -178.7832 -179.1259 1.1973 0.1848 -179.492 0.8842 -179.3248 179.5256 -0.6834 179.8361 -0.1136 -0.4875 179.5627 -0.5633 179.3862 179.6447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.5666191999999 AuxInfo=1/0/N:20,18,21,17,12,16,19,15,11,13,14,1,2,3,4,5,6,7,10,8,9/E:(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.2/rA:29ClFFFFFFOON2CCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s8;s11;s2s3s4s11;s5s6s7s11;s10s12;s15;s16;s16;s1s17;s18;s19s20;s12;s12;s8;s17;s18;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.257647 0.000000 8.556983 2.177814 0.000000 8.330094 2.180290 2.180034 0.000000 4.939666 4.177815 4.754744 4.091356 0.000000 5.057156 2.685719 4.187931 3.364204 2.172133 0.000000 6.629567 3.425114 4.090652 2.521822 2.178819 2.180802 0.000000 7.380018 3.585799 2.770360 2.791245 2.787087 3.590802 2.764641 0.000000 5.414229 6.475280 6.239670 6.760969 3.722547 5.309100 5.677875 4.284828 0.000000 5.814375 5.250637 4.861541 5.454210 3.018612 4.436732 4.678301 2.972595 1.393670 0.000000 6.518333 2.380963 2.385508 2.384143 2.378606 2.387278 2.379172 1.428772 4.437790 3.151204 0.000000 5.972830 2.875776 2.879971 3.715770 2.950029 2.959145 3.752668 2.433107 3.714551 2.504272 1.546616 0.000000 7.592550 1.352289 1.351494 1.351407 3.707200 2.921382 2.863998 2.382726 5.894982 4.568399 1.530459 2.507659 0.000000 5.667250 2.928287 3.706758 2.843446 1.352902 1.350403 1.351395 2.382951 4.647916 3.641557 1.526394 2.563912 2.505669 0.000000 5.168508 4.312314 4.317795 4.968447 2.745503 3.559574 4.335966 3.023113 2.241296 1.302031 2.591957 1.535962 3.911006 3.086447 0.000000 3.988945 5.020614 5.468699 6.046180 3.354214 3.892037 5.177506 4.410359 2.502956 2.365777 3.742969 2.593569 4.957455 3.858402 1.469818 0.000000 2.704080 5.341432 6.190205 6.325482 3.066369 3.552413 4.989843 4.954643 3.148169 3.226349 4.181721 3.416946 5.408812 3.762839 2.467735 1.387060 0.000000 4.510887 5.818268 6.146671 7.067798 4.732559 5.081426 6.480015 5.456115 3.103128 3.202929 4.810733 3.416871 5.860651 5.141770 2.467025 1.387056 2.416067 0.000000 1.721102 6.378988 7.409186 7.561002 4.339098 4.567856 6.196360 6.342943 4.122364 4.473656 5.504683 4.659809 6.629698 5.014392 3.746693 2.402346 1.394957 2.789785 0.000000 3.999920 6.783133 7.372674 8.191964 5.641034 5.836569 7.448843 6.741772 4.087987 4.456665 5.996341 4.659597 7.003046 6.117319 3.746090 2.402263 2.789856 1.394744 2.416114 0.000000 2.702987 7.030614 7.931789 8.409258 5.480632 5.620263 7.327199 7.119290 4.516126 4.973980 6.287728 5.170229 7.337928 6.064241 4.243754 2.773936 2.416129 2.415929 1.394980 1.394917 0.000000 5.608813 2.538608 3.198084 3.987895 3.392166 2.733769 4.097120 3.378055 4.385595 3.363123 2.182567 1.096481 2.725201 2.865559 2.154238 2.617124 3.284680 3.286595 4.333120 4.334429 4.772195 0.000000 6.905983 3.248029 2.574441 4.007184 3.922524 3.974589 4.550157 2.661630 4.040833 2.791689 2.179694 1.097531 2.753898 3.502920 2.116650 3.229324 4.291840 3.714743 5.473297 5.033351 5.780441 1.770280 0.000000 8.036935 3.776053 2.403714 3.071944 3.678328 4.320211 3.648243 0.972520 4.538847 3.180692 1.959792 2.570379 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97438 1.00978 1.08809 0.92393 1.80187 1.78590 1.80123 0.22707 0.22814 0.22743 0.91590 0.71519 0.90441 0.91943 0.58756 0.92773 1.13097 0.86125 1.02978 0.89931 1.39927 1.31988 1.21953 0.47775 0.43011 0.35520 1.13096 0.86125 1.02947 0.89575 1.38375 1.18472 1.37210 0.46916 0.33927 0.46301 1.13098 0.86123 1.03204 0.89678 1.21828 1.34642 1.37115 0.35480 0.44340 0.44853 1.13097 0.86123 1.02928 0.90558 1.24769 1.42093 1.26979 0.37958 0.48181 0.39765 1.13097 0.86124 1.02972 0.90243 1.37647 1.28540 1.27689 0.46428 0.39975 0.39661 1.13098 0.86122 1.03181 0.89959 1.23447 1.35480 1.34631 0.36363 0.43975 0.44452 1.13230 0.85941 0.94476 0.92129 1.31308 1.03685 1.11205 0.46236 0.23172 0.35771 1.13245 0.85924 0.96339 0.92849 1.04575 1.26749 1.09782 0.32308 0.46188 0.30595 1.16007 0.82989 0.91977 0.79124 0.90144 0.94547 0.96123 0.07101 0.26628 0.16111 1.17431 0.81390 0.74590 0.50893 0.89538 0.85577 0.82174 0.05700 0.09635 0.06361 1.17421 0.81409 0.72086 0.68528 0.85611 0.93191 0.91169 0.04908 0.23563 0.19650 1.17463 0.81376 0.81717 0.22760 0.84829 0.71917 0.80795 0.08197 0.08908 0.09414 1.17462 0.81381 0.82086 0.19676 0.74272 0.88042 0.75369 0.07251 0.09189 0.07878 1.17430 0.81388 0.75811 0.40293 0.90905 0.82541 0.85096 0.02461 0.20147 0.03284 1.17427 0.81380 0.75871 0.39166 0.89602 0.91210 0.83693 -0.08722 -0.17062 0.09733 1.17431 0.81387 0.75084 0.52993 0.89874 0.91324 0.83732 0.05944 0.11899 0.21969 1.17433 0.81400 0.75217 0.52853 0.89663 0.92188 0.82392 0.08619 0.21836 0.18478 1.17436 0.81391 0.75119 0.62291 0.93443 0.80510 0.86321 0.05785 -0.02312 0.16900 1.17438 0.81411 0.75689 0.50501 0.90339 0.90390 0.81771 0.07764 0.04198 0.21219 1.17435 0.81405 0.75284 0.51920 0.91447 0.90152 0.81827 0.15558 0.02945 0.15563 0.50858 0.19724 0.50888 0.22524 0.48921 0.14169 0.51565 0.19858 0.51946 0.23450 0.51943 0.24167 0.51591 0.22819 0.49232 0.12838 1.2724 -4.4414 1.4175 4.8327 -128.4621 -119.8434 -122.9904 -0.1333 1.8469 1.0260 -4.6968 3.9219 0.7749 -0.1333 1.8469 1.0260 -50.1554 -75.0189 -19.4861 -40.2909 -46.0738 28.3441 -8.0566 -35.9711 -10.5118 -0.7001 -5510.6804 -1546.7016 -837.5145 -230.2839 154.2456 -243.5802 43.3904 -45.6973 80.3858 -1190.7761 -1072.1105 -356.7672 8.3898 -4.4361 -123.0072 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 0 327.5666191999999 AuxInfo=1/0/N:20,18,21,17,12,16,19,15,11,13,14,1,2,3,4,5,6,7,10,8,9/E:(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.2/rA:29ClFFFFFFOON2CCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s8;s11;s2s3s4s11;s5s6s7s11;s10s12;s15;s16;s16;s1s17;s18;s19s20;s12;s12;s8;s17;s18;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.135755 0.000000 9.483264 2.264781 0.000000 10.060103 2.268092 2.258205 0.000000 6.312129 4.320085 4.880993 4.298530 0.000000 7.335221 2.795984 4.344609 3.642178 2.265496 0.000000 8.536254 3.514153 4.301349 2.744527 2.260377 2.266208 0.000000 7.988240 3.664976 2.822258 2.819258 2.851755 3.709439 2.894817 0.000000 4.971495 6.506093 5.837235 6.556726 3.915603 5.594373 5.738455 3.861418 0.000000 5.730874 5.093693 4.425276 5.174023 3.097476 4.475448 4.634686 2.590589 1.443218 0.000000 7.623164 2.470898 2.439372 2.478409 2.444203 2.492800 2.485165 1.433241 4.264613 2.868996 0.000000 6.623628 2.913089 2.888218 3.799098 2.986254 2.932586 3.827215 2.522630 3.720960 2.383107 1.567612 0.000000 9.010489 1.420125 1.411556 1.393321 3.817199 3.066859 2.987244 2.392183 5.687267 4.251608 1.563499 2.528133 0.000000 7.374534 3.007542 3.820965 3.020443 1.414696 1.418750 1.396371 2.442158 4.742826 3.582183 1.572729 2.566846 2.579611 0.000000 5.323242 4.423669 4.211034 5.066297 2.944319 3.747296 4.539358 3.018831 2.342946 1.323405 2.619108 1.536471 3.927706 3.246887 0.000000 4.111292 5.289525 5.423275 6.313499 3.709230 4.292524 5.559118 4.472460 2.869878 2.526700 3.888082 2.604360 5.108618 4.195590 1.484411 0.000000 2.781846 6.548472 6.712679 7.409103 4.110446 5.108786 6.243422 5.338349 2.805637 3.118005 4.941992 3.879692 6.309391 4.970642 2.544624 1.425065 0.000000 4.616567 5.214370 5.582524 6.683407 4.667855 4.587940 6.242804 5.322525 4.205123 3.723599 4.469304 2.989069 5.366877 4.846997 2.509158 1.425457 2.454540 0.000000 1.821363 7.497093 7.852607 8.593357 5.260027 5.987048 7.379650 6.688357 4.102828 4.500807 6.164199 5.000736 7.446903 6.094930 3.814498 2.438175 1.403980 2.795229 0.000000 4.098203 6.402468 6.939033 8.002792 5.723141 5.582367 7.401181 6.691127 5.157691 4.946612 5.816570 4.375721 6.696549 6.019016 3.809441 2.463159 2.833148 1.408802 2.420954 0.000000 2.787389 7.468874 7.984312 8.887313 5.990108 6.224890 7.923249 7.299048 5.134982 5.280862 6.565926 5.235684 7.647445 6.578901 4.339546 2.855713 2.467082 2.451242 1.408441 1.413421 0.000000 6.551661 2.658045 3.380291 4.115604 3.219010 2.480804 3.998772 3.432058 4.499566 3.292814 2.182410 1.100837 2.831848 2.692765 2.172128 2.670663 3.965283 2.634237 4.863731 3.896933 4.872742 0.000000 7.270241 3.011180 2.370242 3.922923 4.029302 3.857127 4.613170 2.853645 4.120065 2.803672 2.164853 1.105677 2.586113 3.491207 2.161265 3.166036 4.519751 3.305735 5.587610 4.689659 5.692079 1.781398 0.000000 7.232932 4.363202 3.453962 3.821892 2.863191 4.123396 3.594429 1.029857 2.859271 1.660671 1.980514 2.462474 3.204425 2.904747 2.416959 3.870300 4.613943 4.882959 5.999454 6.219493 6.710997 3.485286 2.810115 0.000000 2.903999 6.936152 6.955912 7.477728 3.897772 5.346339 6.113857 5.167084 2.234952 2.901909 5.025646 4.229682 6.509517 4.971474 2.783729 2.190345 1.090014 3.449316 2.169931 3.923054 3.448480 4.509656 4.924909 4.361881 0.000000 5.710810 4.501731 4.864320 6.146616 4.896947 4.440673 6.121622 5.138591 4.733582 3.970872 4.169032 2.650714 4.778884 4.758545 2.726038 2.193375 3.452735 1.094458 3.889475 2.161025 3.433110 2.181171 2.709830 4.853678 4.366068 0.000000 4.959115 6.678850 7.324755 8.480903 6.574949 6.122692 8.077787 7.441219 6.173632 5.869806 6.464885 5.004017 7.149911 6.710697 4.681385 3.453250 3.927575 2.173182 3.415024 1.094459 2.171863 4.393491 5.185845 7.050002 5.017462 2.483391 0.000000 2.917305 8.415926 9.016395 9.916164 6.973329 7.131522 8.903940 8.386435 6.130166 6.357590 7.626739 6.297833 8.675124 7.577861 5.433099 3.949228 3.452919 3.447486 2.179668 2.189366 1.093586 5.870846 6.733756 7.800674 4.343310 4.340369 2.517557 0.000000 5.768101 6.948679 6.038366 6.693482 4.353051 6.170723 5.970362 3.890417 0.992650 1.929712 4.603734 4.310851 5.967967 5.149281 3.112732 3.834355 3.778179 5.145321 5.047369 6.131251 6.108577 5.204992 4.615234 2.873624 3.105753 5.593459 7.132248 7.087285 0.000000 0.5351377 0.1391665 0.1352816 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= 223 224 224 224 224 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55742 LenC2= 9071 LenP2D= 29231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1686.40958602208 -1686.43321643769 -0.023630415606 -1686.76339560965 -0.330179171965 -1686.77544603850 -0.012050428851 -1686.78693857162 -0.011492533120 -1686.78804142040 -0.001102848777 -1686.78809195850 -0.000050538101 -1686.78811392002 -0.000021961522 -1686.78811650196 -0.000002581934 -1686.78817151047 -0.000055008513 -1686.78817233094 -0.000000820467 -1686.78817223090 0.000000100036 -1686.78817235251 -0.000000121612 -1686.78817236164 -0.000000009128 -1686.78817236221 -0.000000000571 -1686.78817236225 -0.000000000035 -1686.78817236227 -0.000000000023 -1686.78817236 17 1.682066678165e+03 -8.074495157343e+03 2.661734009176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00614820e-01 -1.74739248e+00 5.57702258e-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 17 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012478999 0.041716605 -0.012278603 0.013215379 0.026085537 0.042904961 -0.013240723 -0.049308346 0.014374383 -0.039060156 0.016528895 -0.015858014 0.030383515 -0.003889629 -0.033497607 0.017052400 0.030097518 0.038315518 -0.032210911 0.020715243 -0.022554130 -0.004314399 0.012542881 -0.021699663 0.028766858 0.004129519 -0.004971987 -0.050830995 -0.013761694 0.007540633 0.007907728 -0.025348115 0.008352504 0.015273513 -0.001626485 -0.011068181 0.019833020 0.015136854 -0.019073430 -0.011097157 -0.026995575 -0.000369131 0.003233456 0.006959296 0.004824294 -0.012412934 0.003682068 0.009675478 0.002153725 0.017609201 -0.006019635 0.007087315 -0.012552698 0.010726291 -0.007945376 -0.029893620 0.009125262 0.003850882 -0.005579844 0.004458959 0.014757832 0.003703547 0.005736514 0.003139902 0.001727564 0.002573232 -0.008944803 -0.002939547 0.003430888 -0.002941234 -0.017499531 0.001287837 -0.003018804 0.002136306 -0.003448602 -0.002824284 -0.005534861 0.000310893 0.004470349 -0.002546440 0.003350466 0.004563408 0.003896193 0.000639110 0.000673494 -0.009190842 -0.016788242 0.050830995 0.017601466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1686.84532189432 -1686.84546767524 -0.000145780922 -1686.84546671726 0.000000957976 -1686.84572806786 -0.000261350595 -1686.84572413939 0.000003928473 -1686.84572912283 -0.000004983443 -1686.84572911893 0.000000003897 -1686.84572912738 -0.000000008443 -1686.84572912794 -0.000000000561 -1686.84572912793 0.000000000005 -1686.84572912799 -0.000000000058 -1686.84572913 11 1.680287844620e+03 -7.920795134200e+03 2.586009335870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719502 -24.321678 -24.321406 -24.321216 -24.321110 -24.320786 -24.319959 -18.847889 -18.785717 -14.099635 -10.172219 -10.169010 -10.046264 -10.003398 -9.991392 -9.964857 -9.963816 -9.948139 -9.946677 -9.945561 -9.945311 -9.198491 -7.024360 -7.010505 -7.010077 -1.212436 -1.207127 -1.134701 -1.131311 -1.130960 -1.128284 -1.033443 -0.976832 -0.858271 -0.831629 -0.784938 -0.775679 -0.725532 -0.703897 -0.686353 -0.664131 -0.616302 -0.598511 -0.576629 -0.560554 -0.553512 -0.543758 -0.536391 -0.530386 -0.520454 -0.519253 -0.492088 -0.478929 -0.462012 -0.453774 -0.438534 -0.434577 -0.424465 -0.412384 -0.410075 -0.406627 -0.404602 -0.402623 -0.400654 -0.392508 -0.381782 -0.377957 -0.374526 -0.372282 -0.369530 -0.367187 -0.364855 -0.361847 -0.358334 -0.354928 -0.345298 -0.329983 -0.314304 -0.285705 -0.282689 -0.270921 -0.262976 -0.250041 -0.242478 -0.119181 -0.072556 -0.046884 -0.033641 -0.021857 -0.017871 0.000127 0.025459 0.026238 0.030589 0.037821 0.047130 0.065447 0.071425 0.096281 0.108812 0.114126 0.119847 0.132995 0.134823 0.145376 0.159272 0.168226 0.171490 0.178614 0.182005 0.206922 0.209587 0.230620 0.238811 0.245988 0.248834 0.260119 0.265125 0.276371 0.295983 0.301225 0.308665 0.313988 0.322817 0.326722 0.334424 0.349324 0.353218 0.355388 0.363395 0.370169 0.376750 0.389835 0.401918 0.407634 0.412666 0.424369 0.430748 0.442514 0.452174 0.467764 0.477398 0.499096 0.507539 0.526406 0.531051 0.558420 0.573788 0.589956 0.600639 0.613790 0.615772 0.639079 0.654185 0.661613 0.677797 0.683912 0.707753 0.721711 0.742615 0.745109 0.756605 0.779117 0.789493 0.806173 0.815558 0.842161 0.847382 0.864802 0.873021 0.892231 0.914317 0.917079 0.926968 0.940344 0.969205 0.976941 0.986388 1.009442 1.021134 1.029984 1.033945 1.043779 1.051537 1.065920 1.080235 1.092107 1.110636 1.135643 1.144324 1.147309 1.155086 1.188370 1.195544 1.200724 1.235746 1.283644 1.301345 1.356305 1.430122 1.455936 1.616469 1.728145 1.822807 1.838236 1.931665 1.944141 2.119893 2.146376 5.859784 5.892179 5.894802 8.800443 22.218692 22.304845 22.358659 22.480246 22.509188 22.514254 22.588316 22.615307 22.650454 22.662295 22.742634 31.459153 41.417575 41.549083 52.893526 52.911749 52.955313 52.961466 53.023657 53.034173 217.703073 137.016872 37.166638 37.166399 37.166487 37.166036 37.166636 37.166124 29.117709 29.116233 22.046623 15.964476 15.964664 15.958403 15.954366 15.955987 15.954503 15.954635 15.954734 15.954184 15.955370 15.953288 21.398130 20.478976 20.497607 20.497733 3.252031 3.322708 3.843119 3.854301 3.886545 3.895589 2.490203 2.450221 2.027349 1.911450 2.283865 1.962840 1.736311 1.920706 1.992224 2.788480 1.850619 2.402407 1.612412 1.997898 2.135810 2.539726 2.259063 2.790859 1.804255 2.689032 2.039242 1.466249 1.585049 1.732969 1.647988 1.594929 1.966232 2.290272 2.548774 2.000609 3.045553 2.499249 2.882316 2.483361 3.063257 2.748489 1.706418 3.054113 2.721439 3.324791 2.042378 3.335429 3.001974 3.050444 1.703667 2.150278 1.712414 2.344162 1.703571 2.379410 2.269456 1.812946 1.843658 1.747965 1.496042 1.884827 2.554771 2.870234 2.870629 3.049776 3.710543 3.491409 3.181855 2.565027 3.756971 1.906505 1.502686 1.551789 1.551511 1.767074 1.634696 1.750233 2.325463 2.134741 1.664429 2.448539 1.861554 1.920094 1.538262 1.505251 1.770873 1.856017 2.205371 1.459172 1.953605 1.361685 1.695428 1.623591 1.904004 1.724307 1.451226 1.795455 1.819524 1.786968 1.714101 1.550389 1.847742 2.032041 2.082726 1.939294 2.065377 2.050692 2.097205 2.119449 1.968094 1.955052 1.897785 2.304601 1.949657 1.982313 2.142439 2.321287 2.471757 2.257517 2.303172 2.372012 2.696492 2.462803 2.471655 2.618663 2.717263 2.670461 2.615048 2.699731 3.172878 2.855409 2.774262 2.555898 2.826179 2.959139 2.959253 2.933528 3.068163 3.161593 3.285693 2.996473 2.894871 2.965648 2.890161 3.128206 3.010360 3.098016 3.184471 2.992023 3.105961 3.202491 3.208591 3.166660 3.210283 3.240256 3.001157 3.308368 3.153373 3.288273 3.387137 3.166653 3.186952 3.291457 3.108118 3.217727 3.122111 3.343706 3.457106 3.468701 3.184896 2.778897 3.000626 3.162452 3.347136 3.705287 4.756869 5.462029 6.225159 6.233065 6.483992 6.435617 6.494115 6.449925 16.518262 16.515266 16.580025 34.864015 57.398558 57.401478 57.391452 57.413482 57.407245 57.403219 57.402296 57.392358 57.390349 57.396844 57.381589 80.064890 105.851131 105.843784 135.440023 135.438578 135.431546 135.431127 135.434731 135.432857 561.931524 1.680287844620D+03 PT6445.100S 2017-05-23T05:34:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl F F F F F F O O N C C C C C C C C C C C H H H H H H H H -0.005885 -0.123046 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97471 1.01018 1.08973 0.92999 1.79338 1.79905 1.79499 0.22804 0.22800 0.22785 0.80415 0.87190 0.82515 0.77993 0.90838 0.81060 1.13104 0.86122 1.03157 0.91194 1.40534 1.36253 1.13942 0.49491 0.47506 0.34382 1.13103 0.86122 1.03252 0.90789 1.41194 1.08947 1.40758 0.49835 0.31868 0.48925 1.13104 0.86119 1.03461 0.90748 1.13149 1.38568 1.39216 0.32698 0.47608 0.47270 1.13103 0.86122 1.03187 0.91037 1.25655 1.39647 1.25593 0.41396 0.48154 0.41590 1.13104 0.86122 1.03182 0.91035 1.38190 1.33627 1.18914 0.48517 0.44929 0.37958 1.13104 0.86120 1.03478 0.90506 1.17074 1.36076 1.37780 0.35451 0.45340 0.47388 1.13233 0.85939 0.94364 0.92505 1.17599 1.25264 1.01602 0.38378 0.44910 0.26657 1.13251 0.85922 0.96536 0.93661 1.09525 1.29851 0.98790 0.38093 0.49923 0.24513 1.16000 0.83001 0.89705 0.84644 0.98246 0.94876 0.88987 0.24712 0.31144 0.08206 1.17442 0.81392 0.73827 0.55568 0.88536 0.84020 0.80181 0.08681 0.05165 0.04830 1.17419 0.81410 0.71498 0.72890 0.83672 0.95579 0.90736 0.05211 0.24054 0.16502 1.17489 0.81372 0.81430 0.30975 0.80260 0.70498 0.76934 0.07605 0.08733 0.08317 1.17492 0.81372 0.82000 0.29844 0.69059 0.89162 0.68781 0.07433 0.08120 0.08527 1.17443 0.81386 0.76839 0.39168 0.91507 0.77730 0.84902 -0.03663 0.16395 -0.03544 1.17434 0.81392 0.75413 0.44543 0.87870 0.81237 0.91706 -0.08887 0.15404 -0.21292 1.17437 0.81393 0.75448 0.55760 0.87698 0.77683 0.96312 -0.00682 0.16148 0.21156 1.17437 0.81400 0.75193 0.57265 0.91733 0.78770 0.90916 0.10256 0.23726 0.10195 1.17450 0.81394 0.74742 0.67126 0.85203 0.81115 0.87250 0.00663 0.20168 -0.02977 1.17440 0.81410 0.75523 0.53200 0.89343 0.77787 0.93653 -0.00052 0.19009 0.15350 1.17440 0.81407 0.75705 0.53409 0.93082 0.78451 0.89239 0.17004 0.19116 -0.02942 0.50670 0.21714 0.50323 0.20715 0.44454 0.17328 0.50651 0.19111 0.51698 0.23545 0.51389 0.24381 0.51033 0.22370 0.47977 0.13467 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 Cl F F F F F F O O N C C C C C C C C C C C H H H H H H H H -0.043886 -0.156856 -0.147925 -0.119411 -0.154846 -0.155783 -0.123162 -0.404502 -0.400652 -0.195214 0.003581 -0.589715 0.363870 0.382097 0.218372 0.351798 -0.283518 -0.368935 -0.121320 -0.226626 -0.219112 0.276156 0.289621 0.382180 0.302384 0.247573 0.242296 0.265978 0.385557 0.00000 1.83569197e+00 -1.04319163e+00 2.20745296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6659 -2.6515 0.5611 5.3959 -142.9908 -128.9689 -112.8135 -2.1116 8.5832 3.7350 -14.7331 -0.7112 15.4443 -2.1116 8.5832 3.7350 -63.0662 24.3949 -17.3208 -39.7921 19.8207 56.0958 -11.3071 -19.0139 -4.2883 0.9531 -7179.0576 -986.3791 -1115.1496 -252.7265 552.6218 -237.4392 78.0000 376.0599 139.0253 -1405.4663 -1363.7886 -342.2588 27.7281 108.6275 -90.3930 0 -1686.8457291 7.058E-9 8.194E-5 -10.95369,-0.5287477,11.4824376,-1.5699437,6.3814338,2.7769103 C01 [X(C11H8Cl1F6N1O2)] 1.835692 -1.0431916 0.2207453 @ -0.000014326 -0.000016006 0.000010548 0.000002346 -0.000005089 -0.000086959 0.000013945 0.000009532 -0.000008628 -0.000036180 0.000014612 -0.000008540 0.000078056 0.000048630 -0.000088068 -0.000040275 -0.000115389 -0.000135331 0.000005578 0.000005739 -0.000015209 0.000202616 -0.000201336 -0.000199890 0.000128421 0.000012339 -0.000001834 -0.000177747 0.000001717 0.000020241 0.000258060 0.000033540 0.000052364 -0.000148243 -0.000041477 0.000049411 -0.000056325 -0.000014112 0.000129347 -0.000022466 0.000135001 0.000240781 0.000084697 0.000039746 -0.000144764 -0.000043659 0.000013903 0.000019542 -0.000041252 -0.000025609 0.000029238 0.000008129 -0.000010037 0.000029557 0.000060398 0.000020332 -0.000047001 -0.000003545 -0.000007022 -0.000004321 -0.000004850 -0.000018538 0.000004041 0.000023646 0.000003403 -0.000017461 -0.000027898 -0.000007422 -0.000003105 -0.000210253 0.000148167 0.000215108 -0.000022770 -0.000011376 -0.000039870 -0.000006940 -0.000002535 0.000002903 0.000006738 -0.000004561 0.000002413 0.000011424 0.000000279 -0.000004989 -0.000027325 -0.000006431 0.000000477 327.5666191999999 AuxInfo=1/0/N:20,18,21,17,12,16,19,15,11,13,14,1,2,3,4,5,6,7,10,8,9/E:(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.2/rA:29ClFFFFFFOON2CCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s8;s11;s2s3s4s11;s5s6s7s11;s10s12;s15;s16;s16;s1s17;s18;s19s20;s12;s12;s8;s17;s18;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000057995 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H8ClF6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.5666191999999 0 1 AuxInfo=1/0/N:20,18,21,17,12,16,19,15,11,13,14,1,2,3,4,5,6,7,10,8,9/E:(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.2/rA:29ClFFFFFFOON2CCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s8;s11;s2s3s4s11;s5s6s7s11;s10s12;s15;s16;s16;s1s17;s18;s19s20;s12;s12;s8;s17;s18;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1643.inp" -scrdir="/scratch/" chk=000057995-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 000057995 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 35 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000100 0.106854 0.031952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.6521829238 234 548 234 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.5666191999999 AuxInfo=1/0/N:20,18,21,17,12,16,19,15,11,13,14,1,2,3,4,5,6,7,10,8,9/E:(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.2/rA:29ClFFFFFFOON2CCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s8;s11;s2s3s4s11;s5s6s7s11;s10s12;s15;s16;s16;s1s17;s18;s19s20;s12;s12;s8;s17;s18;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.135754 0.000000 9.483263 2.264781 0.000000 10.060102 2.268092 2.258206 0.000000 6.312128 4.320086 4.880993 4.298530 0.000000 7.335220 2.795984 4.344609 3.642178 2.265496 0.000000 8.536254 3.514153 4.301349 2.744527 2.260377 2.266208 0.000000 7.988240 3.664977 2.822258 2.819258 2.851755 3.709440 2.894817 0.000000 4.971494 6.506093 5.837235 6.556726 3.915602 5.594373 5.738455 3.861418 0.000000 5.730873 5.093694 4.425276 5.174024 3.097476 4.475449 4.634686 2.590589 1.443217 0.000000 7.623164 2.470898 2.439372 2.478409 2.444203 2.492800 2.485165 1.433242 4.264613 2.868996 0.000000 6.623627 2.913089 2.888217 3.799098 2.986255 2.932587 3.827216 2.522630 3.720959 2.383108 1.567613 0.000000 9.010488 1.420124 1.411556 1.393321 3.817199 3.066859 2.987244 2.392183 5.687267 4.251609 1.563499 2.528133 0.000000 7.374534 3.007542 3.820964 3.020442 1.414696 1.418750 1.396371 2.442158 4.742825 3.582183 1.572728 2.566846 2.579610 0.000000 5.323241 4.423670 4.211035 5.066298 2.944319 3.747297 4.539358 3.018831 2.342945 1.323406 2.619108 1.536471 3.927707 3.246887 0.000000 4.111291 5.289525 5.423275 6.313499 3.709230 4.292524 5.559118 4.472461 2.869878 2.526700 3.888082 2.604360 5.108618 4.195590 1.484411 0.000000 2.781845 6.548473 6.712679 7.409103 4.110446 5.108786 6.243422 5.338349 2.805637 3.118005 4.941992 3.879693 6.309391 4.970642 2.544624 1.425066 0.000000 4.616566 5.214371 5.582524 6.683407 4.667855 4.587941 6.242804 5.322526 4.205122 3.723599 4.469305 2.989070 5.366877 4.846998 2.509159 1.425457 2.454540 0.000000 1.821362 7.497094 7.852607 8.593357 5.260027 5.987049 7.379650 6.688358 4.102828 4.500807 6.164199 5.000736 7.446903 6.094931 3.814498 2.438175 1.403981 2.795229 0.000000 4.098202 6.402468 6.939033 8.002792 5.723141 5.582367 7.401181 6.691128 5.157690 4.946612 5.816569 4.375720 6.696548 6.019016 3.809440 2.463158 2.833149 1.408801 2.420954 0.000000 2.787389 7.468874 7.984311 8.887313 5.990108 6.224890 7.923249 7.299048 5.134982 5.280861 6.565925 5.235683 7.647444 6.578901 4.339545 2.855712 2.467082 2.451241 1.408440 1.413421 0.000000 6.551660 2.658046 3.380291 4.115605 3.219010 2.480804 3.998772 3.432058 4.499565 3.292815 2.182411 1.100837 2.831848 2.692765 2.172128 2.670663 3.965283 2.634237 4.863731 3.896932 4.872741 0.000000 7.270241 3.011181 2.370241 3.922923 4.029302 3.857127 4.613170 2.853645 4.120065 2.803672 2.164853 1.105677 2.586113 3.491207 2.161265 3.166036 4.519751 3.305735 5.587610 4.689659 5.692079 1.781398 0.000000 7.232931 4.363202 3.453963 3.821892 2.863191 4.123396 3.594430 1.029858 2.859270 1.660671 1.980514 2.462474 3.204425 2.904747 2.416959 3.870300 4.613943 4.882959 5.999454 6.219492 6.710997 3.485286 2.810115 0.000000 2.903999 6.936152 6.955912 7.477728 3.897772 5.346340 6.113857 5.167084 2.234952 2.901909 5.025646 4.229682 6.509517 4.971474 2.783729 2.190346 1.090014 3.449317 2.169932 3.923055 3.448480 4.509656 4.924909 4.361881 0.000000 5.710810 4.501731 4.864320 6.146616 4.896947 4.440673 6.121622 5.138592 4.733582 3.970873 4.169032 2.650714 4.778885 4.758545 2.726039 2.193375 3.452736 1.094458 3.889475 2.161025 3.433110 2.181171 2.709830 4.853678 4.366068 0.000000 4.959115 6.678850 7.324755 8.480904 6.574949 6.122693 8.077788 7.441219 6.173632 5.869807 6.464885 5.004017 7.149911 6.710698 4.681385 3.453250 3.927576 2.173182 3.415024 1.094459 2.171863 4.393491 5.185845 7.050003 5.017462 2.483391 0.000000 2.917305 8.415927 9.016396 9.916165 6.973329 7.131523 8.903941 8.386436 6.130166 6.357590 7.626739 6.297833 8.675124 7.577861 5.433099 3.949228 3.452920 3.447486 2.179668 2.189367 1.093587 5.870846 6.733756 7.800674 4.343311 4.340370 2.517558 0.000000 5.768101 6.948680 6.038367 6.693482 4.353051 6.170724 5.970363 3.890417 0.992651 1.929712 4.603734 4.310851 5.967968 5.149281 3.112732 3.834356 3.778179 5.145321 5.047370 6.131251 6.108577 5.204992 4.615235 2.873624 3.105753 5.593459 7.132248 7.087285 0.000000 C11H8ClF6NO2 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 0 327.5666191999999 AuxInfo=1/0/N:20,18,21,17,12,16,19,15,11,13,14,1,2,3,4,5,6,7,10,8,9/E:(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.2/rA:29ClFFFFFFOON2CCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s8;s11;s2s3s4s11;s5s6s7s11;s10s12;s15;s16;s16;s1s17;s18;s19s20;s12;s12;s8;s17;s18;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5351377 0.1391665 0.1352816 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= 10731 NPrTT= 55742 LenC2= 9071 LenP2D= 29231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 220 220 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1686.46052264479 -1686.37185620834 0.088666436450 -1686.81151677087 -0.439660562530 -1686.82389176085 -0.012374989981 -1686.84125571038 -0.017363949536 -1686.84519147995 -0.003935769565 -1686.84555753799 -0.000366058045 -1686.84558865487 -0.000031116876 -1686.84559319761 -0.000004542739 -1686.84573995264 -0.000146755036 -1686.84574032392 -0.000000371276 -1686.84574026861 0.000000055314 -1686.84574045128 -0.000000182678 -1686.84574045783 -0.000000006548 -1686.84574045893 -0.000000001099 -1686.84574045903 -0.000000000103 -1686.84574045910 -0.000000000064 -1686.84574046 17 1.680287843213e+03 -7.920795011378e+03 2.586009244782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499003. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.40D-14 1.11D-09 XBig12= 3.59D+02 1.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.40D-14 1.11D-09 XBig12= 1.01D+02 1.47D+00. 87 vectors produced by pass 2 Test12= 1.40D-14 1.11D-09 XBig12= 6.35D-01 9.30D-02. 87 vectors produced by pass 3 Test12= 1.40D-14 1.11D-09 XBig12= 8.61D-04 2.48D-03. 82 vectors produced by pass 4 Test12= 1.40D-14 1.11D-09 XBig12= 2.37D-07 4.02D-05. 18 vectors produced by pass 5 Test12= 1.40D-14 1.11D-09 XBig12= 2.29D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.11D-09 XBig12= 4.25D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 451 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.831 -2.709 154.650 -20.957 14.366 96.198 325.534 -5.032 339.982 -51.178 47.900 167.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2169S 2017-05-23T05:43:47.000+02:00 -100.71949 -24.32169 -24.32140 -24.32122 -24.32111 -24.32078 -24.31995 -18.84789 -18.78573 -14.09964 -10.17221 -10.16901 -10.04627 -10.00340 -9.99139 -9.96486 -9.96381 -9.94814 -9.94668 -9.94556 -9.94531 -9.19848 -7.02435 -7.01049 -7.01007 -1.21244 -1.20713 -1.13470 -1.13131 -1.13096 -1.12828 -1.03345 -0.97684 -0.85827 -0.83163 -0.78494 -0.77568 -0.72553 -0.70390 -0.68635 -0.66413 -0.61630 -0.59851 -0.57663 -0.56056 -0.55351 -0.54376 -0.53639 -0.53039 -0.52045 -0.51925 -0.49209 -0.47893 -0.46201 -0.45377 -0.43853 -0.43458 -0.42446 -0.41238 -0.41008 -0.40663 -0.40460 -0.40262 -0.40065 -0.39251 -0.38178 -0.37796 -0.37453 -0.37228 -0.36953 -0.36719 -0.36485 -0.36185 -0.35833 -0.35492 -0.34530 -0.32999 -0.31430 -0.28571 -0.28269 -0.27093 -0.26299 -0.25004 -0.24248 -0.11918 -0.07255 -0.04689 -0.03364 -0.02185 -0.01787 0.00014 0.02546 0.02625 0.03059 0.03782 0.04713 0.06545 0.07142 0.09629 0.10882 0.11412 0.11985 0.13299 0.13482 0.14538 0.15926 0.16822 0.17151 0.17862 0.18200 0.20692 0.20959 0.23061 0.23881 0.24597 0.24886 0.26011 0.26511 0.27640 0.29598 0.30123 0.30869 0.31408 0.32284 0.32670 0.33443 0.34930 0.35319 0.35537 0.36337 0.37017 0.37674 0.38985 0.40189 0.40761 0.41267 0.42434 0.43074 0.44254 0.45211 0.46770 0.47742 0.49911 0.50755 0.52638 0.53108 0.55840 0.57379 0.58994 0.60063 0.61380 0.61579 0.63908 0.65418 0.66163 0.67782 0.68389 0.70775 0.72173 0.74263 0.74512 0.75662 0.77914 0.78948 0.80617 0.81557 0.84215 0.84739 0.86478 0.87304 0.89225 0.91433 0.91706 0.92696 0.94035 0.96919 0.97694 0.98639 1.00944 1.02116 1.02999 1.03395 1.04380 1.05153 1.06593 1.08024 1.09213 1.11065 1.13563 1.14432 1.14732 1.15510 1.18839 1.19561 1.20071 1.23578 1.28364 1.30135 1.35629 1.43011 1.45595 1.61647 1.72817 1.82283 1.83823 1.93166 1.94410 2.11987 2.14635 5.85978 5.89219 5.89480 8.80047 22.21869 22.30484 22.35866 22.48024 22.50919 22.51425 22.58832 22.61531 22.65045 22.66229 22.74263 31.45915 41.41757 41.54906 52.89352 52.91175 52.95531 52.96147 53.02366 53.03417 217.70309 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 Cl F F F F F F O O N C C C C C C C C C C C H H H H H H H H -0.043844 -0.156908 -0.147906 -0.119443 -0.154854 -0.155787 -0.123164 -0.404534 -0.400638 -0.195179 0.004015 -0.589632 0.363887 0.381806 0.218123 0.351842 -0.283470 -0.368880 -0.121391 -0.226655 -0.219106 0.276111 0.289579 0.382197 0.302422 0.247557 0.242317 0.265980 0.385556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F F F F F O O N C C C C C C C C C C C -0.043844 -0.156908 -0.147906 -0.119443 -0.154854 -0.155787 -0.123164 -0.022337 -0.015082 -0.195179 0.004015 -0.023942 0.363887 0.381806 0.218123 0.351842 0.018953 -0.121323 -0.121391 0.015661 0.046873 0.00000 -1.70422960e+00 6.84410510e-01 -1.06478104e+00 1.96830897e+02 -2.70923188e+00 1.54650352e+02 -2.09571915e+01 1.43658623e+01 9.61979871e+01 -8.1561 -3.9444 0.0010 0.0016 0.0024 6.2548 10.8980 16.3241 28.6976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6292 15.0394 28.6901 49.5903 71.7488 88.1176 131.9175 141.1334 148.8995 185.7163 202.0170 216.3040 219.4720 253.8932 268.6881 275.3868 290.6454 297.3781 315.3024 331.8119 355.9698 389.7641 404.5678 417.2006 430.5627 457.4197 462.6426 482.0129 490.4851 526.6334 550.6917 587.5923 621.6621 624.6137 659.7757 668.5821 690.2011 718.3407 784.4479 792.9709 808.8523 839.9752 899.1177 908.6796 933.3439 957.4193 982.3313 983.8710 985.6374 1010.8374 1037.1325 1050.7538 1066.1565 1083.2396 1090.6664 1099.0409 1113.7483 1157.7309 1175.9993 1190.2607 1250.3818 1286.2821 1297.1878 1311.2334 1340.0497 1377.7442 1420.5255 1452.3864 1469.5132 1502.0348 1566.3552 1595.7077 1602.5334 2869.8900 3019.9739 3102.0231 3144.9474 3162.3842 3179.8783 3210.0886 3551.0392 13.9935 13.1431 8.9222 11.1366 10.8562 8.3544 10.9355 7.0686 9.9082 5.3038 8.9275 6.3043 8.6999 10.2146 7.7435 9.6578 11.5073 9.4975 9.1067 5.2702 3.5436 3.6291 4.4336 2.6175 2.7303 14.3851 9.7019 5.5051 6.3546 7.4079 11.9410 5.4615 8.6919 7.0046 6.7653 7.2366 2.6938 4.1570 6.6415 1.5296 1.1333 4.0911 1.4591 1.5845 3.0469 7.6099 1.4742 4.5056 9.9158 4.4825 6.4540 9.0843 6.1281 2.3995 5.9879 1.6618 4.4473 4.9477 6.0659 1.1283 2.3052 1.6776 1.3005 1.3524 1.4223 8.5377 2.9212 1.2992 1.7066 1.2384 5.9266 5.6470 6.4310 1.0687 1.0642 1.0972 1.0871 1.0933 1.0985 1.0932 1.0677 0.0006 0.0018 0.0043 0.0161 0.0329 0.0382 0.1121 0.0830 0.1294 0.1078 0.2147 0.1738 0.2469 0.3879 0.3294 0.4315 0.5727 0.4949 0.5334 0.3419 0.2646 0.3248 0.4276 0.2684 0.2982 1.7733 1.2235 0.7536 0.9007 1.2105 2.1336 1.1110 1.9791 1.6101 1.7351 1.9059 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