Gaussian 09 GINC-KIMIK2110 CBGUSER 000118803 EM64L-G09RevD.01 28-Aug-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 216.08871279999988 0 1 AuxInfo=1/0/N:14,13,11,9,15,10,7,12,8,3,4,1,2,6,5/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFFOO1C3CC3C3C3CC3C3C3HHHHHH/rB:;;;;;s5;s1s2s5;s7;s9;s7;s3s4s8;s10;s11s13;s6s10;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22154.inp" -scrdir="/scratch/" chk=000118803.chk nprocshared=8 mem=21GB #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 000118803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 8 8 12 12 7 8 15 9 11 12 10 16 13 15 14 17 18 14 19 20 21 1.3543 1.3552 1.3559 1.3556 1.3609 1.4283 1.2342 1.3948 1.3948 1.507 1.3949 1.0875 1.3949 1.4543 1.3949 1.0834 1.0933 1.3948 1.0868 1.0863 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 1 1 1 2 2 5 7 7 10 9 9 13 7 7 14 3 3 3 4 4 8 10 10 14 11 11 13 6 6 10 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 9 11 11 2 5 12 5 12 12 10 16 16 13 15 15 14 17 17 4 8 18 8 18 18 14 19 19 13 20 20 10 21 21 118.8017 120.0093 119.9897 120.0009 108.672 110.0343 109.5081 109.5792 109.1409 109.8827 120.0001 119.4642 120.5357 119.9991 120.0154 119.9855 120.0005 124.3444 115.655 106.8017 109.6928 108.8223 109.5083 109.1141 112.7237 120.002 121.2761 118.7219 119.9973 120.0605 119.9422 123.0952 120.2364 116.6684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 5 5 11 11 5 5 9 9 1 1 1 2 2 2 5 5 5 7 7 16 16 9 9 15 15 9 9 13 13 7 7 17 17 10 10 19 19 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 7 7 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 9 11 1 2 12 10 16 10 16 14 17 14 17 3 4 18 3 4 18 3 4 18 13 15 13 15 14 19 14 19 6 21 6 21 13 20 13 20 11 20 11 20 179.9924 0.0065 59.3467 -60.0846 -179.999 -179.9857 0.0154 0.0002 -179.9988 179.9997 0.0879 0.0139 -179.8979 59.4946 -57.4106 -179.0788 178.3426 61.4374 -60.2309 -61.4768 -178.382 59.9498 -0.0048 -179.9865 179.9941 0.0125 -0.0045 -179.9921 179.9771 -0.0105 179.9521 -0.0275 -0.0295 179.9909 -0.0233 -179.9844 179.896 -0.0652 0.0186 179.9798 -179.9935 -0.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4659 LenP2D= 16019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.49D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00296 0.01370 0.01599 0.01916 0.02155 0.02157 0.02157 0.02157 0.02157 0.02160 0.02165 0.02191 0.06089 0.07227 0.07261 0.08172 0.08325 0.15455 0.15851 0.15947 0.15999 0.16026 0.16069 0.17633 0.19217 0.20335 0.22013 0.22175 0.23385 0.23542 0.23577 0.24329 0.25009 0.25084 0.29008 0.31841 0.33349 0.34375 0.35024 0.35157 0.35231 0.35356 0.36186 0.37942 0.41494 0.42460 0.44174 0.45974 0.46402 0.46582 0.48576 0.49625 0.52603 0.54618 0.59107 0.89153 RFO step: Lambda=-7.39013463D-08. 1 2 0.00071111 0.00000045 0.00000039 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69644 2.73516 2.68224 2.67772 2.72265 2.61424 2.37740 2.65372 2.66561 2.92458 2.67643 2.07044 2.68468 2.81301 2.67647 2.06419 2.08419 2.65935 2.06872 2.06848 2.11575 2.13567 1.98781 2.16586 2.12924 1.83064 1.97192 1.93874 1.95510 1.87669 1.88882 2.07615 2.09023 2.11680 2.09673 2.07690 2.10954 2.06566 2.11955 2.09798 1.88473 1.90739 1.90724 1.90258 1.90734 1.95331 2.08827 2.06988 2.12504 2.11030 2.07482 2.09806 2.17064 2.10858 2.00397 -2.93396 0.23243 0.91115 -1.15184 3.06545 -3.11824 0.02768 -0.00087 -3.13813 3.12069 -0.02040 0.00584 -3.13526 1.08465 -0.97157 -3.08348 3.07846 1.02224 -1.08967 -1.08956 3.13740 1.02549 -0.00311 3.14061 3.13408 -0.00538 0.00200 -3.13974 3.14142 -0.00032 -3.13807 0.00320 0.00567 -3.13624 -0.00694 3.13808 3.13416 -0.00400 0.00312 3.14124 -3.13833 -0.00021 0.00009 -0.00006 0.00000 -0.00013 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00009 -0.00022 -0.00010 0.00016 0.00017 0.00009 -0.00001 -0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 -0.00007 0.00006 0.00002 -0.00002 -0.00010 0.00002 0.00024 -0.00013 -0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00006 0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00046 0.00007 0.00005 -0.00017 -0.00003 -0.00005 0.00004 0.00002 0.00002 -0.00003 -0.00006 -0.00010 -0.00115 -0.00112 -0.00109 -0.00105 -0.00102 -0.00099 -0.00096 -0.00094 -0.00090 0.00000 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00004 0.00003 0.00008 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00013 -0.00017 -0.00003 -0.00029 -0.00005 -0.00003 0.00000 -0.00002 0.00006 0.00011 0.00001 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00012 -0.00014 0.00016 -0.00003 0.00003 0.00001 -0.00008 -0.00002 0.00004 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00004 0.00004 -0.00001 0.00011 -0.00010 0.00003 -0.00003 0.00006 -0.00002 0.00010 -0.00013 -0.00002 0.00007 -0.00005 0.00004 0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00121 0.00156 -0.00020 -0.00023 -0.00028 0.00018 0.00024 -0.00015 -0.00009 -0.00018 -0.00002 0.00019 0.00035 -0.00101 -0.00102 -0.00105 -0.00099 -0.00099 -0.00102 -0.00098 -0.00098 -0.00101 0.00000 -0.00003 -0.00006 -0.00009 0.00010 0.00001 0.00013 0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00008 -0.00004 -0.00024 -0.00020 -0.00006 -0.00010 0.00004 0.00000 0.00022 -0.00039 -0.00013 -0.00014 0.00012 0.00006 -0.00001 -0.00005 0.00004 0.00006 0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00013 0.00009 0.00003 0.00005 -0.00001 -0.00018 0.00000 0.00028 -0.00012 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00011 -0.00008 0.00003 -0.00006 0.00009 -0.00003 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00082 0.00110 -0.00013 -0.00018 -0.00045 0.00015 0.00019 -0.00012 -0.00007 -0.00016 -0.00005 0.00013 0.00024 -0.00216 -0.00214 -0.00214 -0.00204 -0.00201 -0.00201 -0.00194 -0.00192 -0.00192 0.00001 -0.00001 -0.00004 -0.00005 0.00008 -0.00001 0.00009 0.00001 0.00003 0.00004 0.00002 0.00002 -0.00005 -0.00002 -0.00015 -0.00013 -0.00006 -0.00009 0.00003 0.00000 2.69666 2.73477 2.68210 2.67758 2.72277 2.61431 2.37739 2.65367 2.66565 2.92463 2.67645 2.07044 2.68463 2.81302 2.67644 2.06419 2.08421 2.65939 2.06872 2.06847 2.11575 2.13570 1.98768 2.16595 2.12927 1.83069 1.97191 1.93856 1.95509 1.87697 1.88870 2.07615 2.09028 2.11675 2.09673 2.07690 2.10956 2.06562 2.11966 2.09790 1.88476 1.90733 1.90732 1.90255 1.90738 1.95325 2.08827 2.06993 2.12499 2.11031 2.07486 2.09801 2.17065 2.10858 2.00396 -2.93314 0.23353 0.91102 -1.15202 3.06500 -3.11809 0.02787 -0.00098 -3.13821 3.12053 -0.02045 0.00597 -3.13501 1.08249 -0.97371 -3.08562 3.07643 1.02023 -1.09168 -1.09150 3.13548 1.02357 -0.00310 3.14060 3.13405 -0.00543 0.00207 -3.13974 3.14151 -0.00030 -3.13804 0.00324 0.00569 -3.13622 -0.00698 3.13807 3.13401 -0.00413 0.00307 3.14116 -3.13830 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000022 0.003250 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152336e-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 1 2 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 8 8 12 12 7 8 15 9 11 12 10 16 13 15 14 17 18 14 19 20 21 1.4269 1.4474 1.4194 1.417 1.4408 1.3834 1.2581 1.4043 1.4106 1.5476 1.4163 1.0956 1.4207 1.4886 1.4163 1.0923 1.1029 1.4073 1.0947 1.0946 1.1196 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 1 1 1 2 2 5 7 7 10 9 9 13 7 7 14 3 3 3 4 4 8 10 10 14 11 11 13 6 6 10 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 9 11 11 2 5 12 5 12 12 10 16 16 13 15 15 14 17 17 4 8 18 8 18 18 14 19 19 13 20 20 10 21 21 122.365 113.893 124.0947 121.9966 104.8881 112.9828 111.0816 112.0187 107.5264 108.2212 118.9549 119.7612 121.2834 120.1341 118.9979 120.8679 118.3533 121.4414 120.2053 107.9873 109.2854 109.2766 109.0098 109.2823 111.9165 119.6488 118.5952 121.756 120.9111 118.8785 120.2101 124.3683 120.8127 114.819 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 5 5 11 11 5 5 9 9 1 1 1 2 2 2 5 5 5 7 7 16 16 9 9 15 15 9 9 13 13 7 7 17 17 10 10 19 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 7 7 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 9 11 1 2 12 10 16 10 16 14 17 14 17 3 4 18 3 4 18 3 4 18 13 15 13 15 14 19 14 19 6 21 6 21 13 20 13 20 11 20 11 -168.1037 13.3174 52.2049 -65.9957 175.6375 -178.6622 1.5859 -0.0498 -179.8018 178.8023 -1.169 0.3344 -179.6369 62.146 -55.6669 -176.6705 176.3829 58.57 -62.4336 -62.4271 179.7599 58.7564 -0.1782 179.9439 179.5698 -0.3081 0.1144 -179.8936 179.9899 -0.0181 -179.798 0.1834 0.3251 -179.6935 -0.3974 179.7989 179.5743 -0.2294 0.179 179.98 -179.8128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.08871279999988 AuxInfo=1/0/N:14,13,11,9,15,10,7,12,8,3,4,1,2,6,5/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFFOO1C3CC3C3C3CC3C3C3HHHHHH/rB:;;;;;s5;s1s2s5;s7;s9;s7;s3s4s8;s10;s11s13;s6s10;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.201336 0.000000 2.728131 3.512302 0.000000 2.706020 2.736215 2.176883 0.000000 2.280236 2.274624 2.792332 3.584403 0.000000 7.390521 7.388139 8.526378 9.503608 5.976789 0.000000 2.825915 2.824138 4.067672 4.730919 1.360942 4.779028 0.000000 1.354295 1.355208 2.342380 2.339441 1.428294 7.180022 2.401078 0.000000 4.131553 4.127022 4.975821 5.958260 2.386718 3.607197 1.394804 3.686859 0.000000 5.070998 5.068746 6.286183 7.145701 3.658480 2.366102 2.415948 4.816652 1.394891 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6.251257 4.916021 1.102906 6.849792 6.277101 7.289339 4.679447 4.771616 0.000000 6.276347 6.447261 7.919381 8.666932 5.339529 2.624298 3.903801 6.261284 3.439683 2.169207 3.457575 7.654856 1.094721 2.190989 2.726796 4.352686 4.360303 7.938261 0.000000 4.863982 4.891939 7.179818 7.298705 4.677945 5.023965 3.417125 5.073392 3.922393 3.440200 2.168308 6.614087 2.174557 1.094592 4.702010 5.017797 2.494555 7.044180 2.534238 0.000000 6.692230 6.962561 6.842206 8.394891 4.882628 2.068635 4.055475 6.235481 2.654482 2.206479 4.894118 7.044977 3.495760 4.650703 1.119608 2.407662 5.966858 7.060415 3.826882 5.623280 0.000000 1.4898807 0.2625721 0.2359377 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4629 LenP2D= 15781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.14D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -895.120907829802 -895.034865366068 0.086042463734 -895.283107931577 -0.248242565509 -895.272528554268 0.010579377308 -895.334838759416 -0.062310205148 -895.354701691750 -0.019862932333 -895.355298017117 -0.000596325367 -895.355441471233 -0.000143454116 -895.355454531236 -0.000013060003 -895.355493002713 -0.000038471477 -895.355493059251 -0.000000056538 -895.355493185843 -0.000000126592 -895.355493266554 -0.000000080711 -895.355493276725 -0.000000010171 -895.355493278166 -0.000000001442 -895.355493278203 -0.000000000036 -895.355493278214 -0.000000000011 -895.355493278 17 8.928008829494e+02 -4.146077978620e+03 1.339629982686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 2818572288 MDV= 2731306491 LenX= 2731306491 LenY= 2731279806 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.46173723e-01 -6.20218473e-03 -6.11816617e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006750834 0.026111248 0.046700729 0.005962575 0.039233328 -0.040139420 -0.001587213 -0.037540507 0.037116089 0.039808241 0.035608932 0.000540303 0.046262497 -0.032415527 -0.007623331 -0.037648403 0.011110761 0.003013487 -0.025409259 0.022326428 0.004706912 -0.026496932 -0.045760320 -0.003078867 0.012851963 -0.015288197 -0.002925742 0.003835571 0.000555421 -0.000103978 -0.005822041 0.022399507 0.003578469 -0.015336058 -0.017990249 -0.032104292 -0.007822966 0.020483926 0.003507350 -0.006020748 0.000929511 0.000224859 0.011062817 -0.013368529 -0.002434507 0.000797244 -0.006245050 -0.000844117 0.004538460 -0.000679396 -0.000108618 -0.003304625 -0.001769703 -0.008965299 -0.007216337 -0.002930754 -0.000179532 0.000553375 0.005389630 0.000843316 0.004241006 -0.010160460 -0.001723808 0.046700729 0.019629957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.384929945608 -895.384957599447 -0.000027653839 -895.384956995727 0.000000603720 -895.384957980815 -0.000000985087 -895.384957984585 -0.000000003770 -895.384957996192 -0.000000011607 -895.384957996417 -0.000000000225 -895.384957996458 -0.000000000041 -895.384957996464 -0.000000000006 -895.384957996 9 8.914895327915e+02 -4.088345354122e+03 1.311823964475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 2818572288 MDV= 2731306491 LenX= 2731306491 LenY= 2731279806 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -24.320450 -24.317204 -24.312865 -24.312774 -18.865659 -18.780871 -10.161022 -10.108643 -10.015977 -10.003642 -9.952037 -9.951743 -9.951246 -9.946130 -9.940672 -1.189001 -1.164834 -1.123701 -1.117746 -1.045336 -0.971025 -0.826458 -0.761595 -0.731124 -0.707806 -0.641140 -0.615880 -0.592248 -0.576404 -0.545161 -0.538535 -0.512156 -0.502878 -0.498490 -0.484409 -0.459241 -0.443072 -0.420039 -0.416482 -0.411817 -0.402714 -0.385542 -0.383582 -0.379292 -0.374312 -0.373151 -0.369975 -0.362939 -0.360553 -0.354307 -0.342308 -0.330773 -0.328636 -0.267813 -0.252465 -0.224375 -0.123659 -0.075125 -0.041661 -0.030649 -0.016590 0.021386 0.049716 0.064984 0.074339 0.090456 0.097309 0.100628 0.111618 0.125977 0.128266 0.142183 0.163334 0.177683 0.195847 0.207224 0.218636 0.229404 0.244714 0.251415 0.260387 0.265627 0.284098 0.287463 0.300440 0.305834 0.319325 0.329201 0.336624 0.349406 0.350868 0.355244 0.364100 0.380219 0.384645 0.398489 0.407349 0.426900 0.439594 0.452990 0.457455 0.485218 0.525823 0.575891 0.592037 0.605453 0.610912 0.638450 0.666070 0.687002 0.697828 0.706457 0.712439 0.761362 0.767329 0.797553 0.819661 0.824133 0.850614 0.862260 0.878548 0.890738 0.911593 0.920359 0.936942 0.966503 0.984264 0.995256 1.009052 1.030495 1.047659 1.063100 1.081072 1.113482 1.153633 1.157868 1.204556 1.209514 1.246846 1.312897 1.436389 1.649609 1.682739 1.744900 1.817951 1.980160 2.120600 22.223049 22.250622 22.410229 22.459799 22.506912 22.548927 22.608346 22.665772 22.737388 41.500659 41.512352 52.864735 52.903153 52.957781 53.014979 37.166759 37.167085 37.167772 37.167925 29.114114 29.117364 15.963656 15.961006 15.957037 15.955666 15.953179 15.954430 15.954057 15.955459 15.954592 3.229569 3.519222 3.857293 3.896209 2.818702 2.671450 1.596302 2.023248 1.646093 1.998848 1.994458 1.962615 1.986854 1.773658 2.156256 2.377347 2.014153 2.028211 2.690878 1.410459 1.635808 1.553647 1.556848 1.946701 2.612945 2.644760 2.209360 2.491136 2.847168 2.986364 2.695377 2.705146 3.023471 2.757895 1.985299 2.015696 2.711882 2.035700 1.316364 1.583424 2.267853 1.770228 1.565884 2.423617 2.809649 2.813935 3.666368 2.443618 2.771156 2.019166 1.333849 1.820454 2.360650 1.322589 1.444968 1.672699 2.422206 2.384093 1.361293 1.301300 1.586206 1.571924 1.376559 2.003984 1.789138 1.744535 1.509309 1.539392 1.690338 1.565888 1.565454 1.687866 1.723220 1.830112 1.751537 1.762588 1.832276 1.881494 2.195602 1.846411 1.597870 2.358618 2.250741 1.859945 1.618709 2.054730 2.165388 2.521516 2.967440 2.317757 2.510123 2.229547 2.364132 2.790764 2.685311 2.787990 2.620057 2.771383 3.025453 2.623504 3.252864 3.166055 2.835289 3.035557 2.926513 2.955897 3.012366 2.967957 2.955943 3.074153 3.252603 3.328007 3.369118 3.034287 3.126960 3.318115 3.170500 2.889696 3.338063 2.671055 2.623534 3.290554 3.415122 2.682031 2.918077 2.937439 5.054707 5.677173 6.035365 6.333221 6.267939 6.483457 57.406889 57.407548 57.377606 57.407861 57.404451 57.401806 57.392144 57.397377 57.382879 105.844579 105.844469 135.446512 135.438779 135.438903 135.430699 8.914895327915D+02 PT1307.700S 2017-08-28T14:10:48.000+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 F F F F O O C C C C C C C C C H H H H H H -0.114630 -0.118675 -0.139399 -0.136954 -0.253014 -0.185926 0.431786 0.290246 -0.551183 0.442055 -0.315827 0.016391 -0.380570 -0.246057 -0.218836 0.266550 0.290211 0.219941 0.281869 0.244342 0.177678 0.00000 -18.78087 -10.16102 -10.10864 -10.01598 -10.00364 -9.95204 -9.95174 -9.95125 -9.94613 -9.94067 -1.18900 -1.16483 -1.12370 -1.11775 -1.04534 -0.97102 -0.82646 -0.76159 -0.73112 -0.70781 -0.64114 -0.61588 -0.59225 -0.57640 -0.54516 -0.53854 -0.51216 -0.50288 -0.49849 -0.48441 -0.45924 -0.44307 -0.42004 -0.41648 -0.41182 -0.40271 -0.38554 -0.38358 -0.37929 -0.37431 -0.37315 -0.36998 -0.36294 -0.36055 -0.35431 -0.34231 -0.33077 -0.32864 -0.26781 -0.25246 -0.22438 -0.12366 -0.07512 -0.04166 -0.03065 -0.01659 0.02139 0.04972 0.06498 0.07434 0.09046 0.09731 0.10063 0.11162 0.12598 0.12827 0.14218 0.16333 0.17768 0.19585 0.20722 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13104 0.86122 1.03085 0.91817 1.41590 1.35558 1.13324 0.48717 0.46335 0.35495 1.13104 0.86124 1.02949 0.91992 1.40865 1.21400 1.27983 0.48814 0.39656 0.44386 1.13104 0.86128 1.02952 0.92048 1.40406 1.22486 1.27658 0.50732 0.39634 0.41541 1.13103 0.86128 1.02983 0.91996 1.15655 1.34174 1.40808 0.36461 0.45957 0.48795 1.13227 0.85937 0.94242 0.88988 0.96095 1.20438 1.29498 0.12676 0.39300 0.46270 1.13258 0.85911 0.98148 0.86359 1.08743 1.32819 0.93692 0.22479 0.43453 0.34549 1.17447 0.81401 0.77798 0.29260 0.74927 0.93407 0.84510 -0.10094 -0.10295 0.19569 1.17480 0.81389 0.81705 0.30040 0.86651 0.77199 0.69669 0.07208 0.08805 0.07664 1.17434 0.81399 0.74945 0.59901 0.91484 0.94501 0.76738 0.10449 0.21823 0.23187 1.17439 0.81399 0.76068 0.41018 0.90788 0.91662 0.77979 -0.19011 -0.19751 0.21749 1.17436 0.81409 0.75594 0.54066 0.95387 0.90406 0.76587 0.08613 0.09060 0.22674 1.17469 0.81392 0.79366 0.50059 0.74474 0.76238 0.90209 0.05947 0.06394 0.12834 1.17440 0.81403 0.75578 0.57176 0.95980 0.90784 0.73791 0.16826 0.06677 0.20802 1.17441 0.81411 0.75644 0.54138 0.90523 0.94907 0.75102 -0.06049 0.13026 0.23562 1.17463 0.81394 0.79537 0.49461 0.86704 0.95664 0.66257 0.08037 0.17400 0.17391 0.50807 0.22286 0.51061 0.19643 0.50793 0.25742 0.50854 0.21192 0.51329 0.24317 0.51151 0.31550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F O O C C C C C C C C C H H H H H H -0.151482 -0.172732 -0.166884 -0.160603 -0.266705 -0.194109 0.420711 0.321905 -0.518605 0.406592 -0.312328 0.056178 -0.364569 -0.197057 -0.193075 0.269075 0.292959 0.234644 0.279544 0.243539 0.173000 0.00000 1.87961187e-01 9.38938373e-02 -6.82263573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4777 0.2387 -1.7341 1.8145 -111.8775 -76.6318 -85.4088 -6.2728 -5.4589 4.6120 -20.5715 14.6742 5.8973 -6.2728 -5.4589 4.6120 116.7862 13.8842 -2.4516 -16.8130 20.0754 -21.1119 9.8463 -5.4087 -1.2547 5.9491 -5140.4413 -645.4842 -180.9166 -171.3034 -27.1380 31.0480 11.8941 12.6059 -6.4021 -777.3451 -695.2034 -152.5966 44.9038 -7.5263 2.6788 0 -895.384958 6.205E-9 3.652E-5 -15.2943901,10.9099206,4.3844696,-4.6636464,-4.0585273,3.4289347 C01 [X(C9H6F4O2)] 0.1879612 0.0938938 -0.6822636 @ 0.000013809 0.000021527 0.000089259 0.000000211 -0.000051076 0.000041102 -0.000003373 0.000005127 0.000011188 -0.000113482 -0.000054816 -0.000022149 0.000004163 0.000012039 0.000005907 -0.000005680 0.000001674 0.000000211 0.000015664 -0.000008725 0.000004498 -0.000040534 -0.000001665 -0.000144265 0.000026886 -0.000002405 -0.000009270 -0.000009189 0.000026475 0.000004333 -0.000022777 0.000020302 0.000007603 0.000151812 0.000036220 0.000033766 -0.000017716 -0.000024822 -0.000001710 0.000035156 0.000002337 -0.000008658 0.000001182 0.000001895 0.000000824 -0.000006890 -0.000001094 0.000005272 -0.000011885 0.000015603 -0.000009805 -0.000019535 -0.000009015 -0.000004903 0.000004660 0.000007656 -0.000002296 -0.000001134 0.000001268 -0.000003750 -0.000001349 0.000001495 0.000002840 216.08871279999988 AuxInfo=1/0/N:14,13,11,9,15,10,7,12,8,3,4,1,2,6,5/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFFOO1C3CC3C3C3CC3C3C3HHHHHH/rB:;;;;;s5;s1s2s5;s7;s9;s7;s3s4s8;s10;s11s13;s6s10;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000118803 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6F4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.08871279999988 0 1 AuxInfo=1/0/N:14,13,11,9,15,10,7,12,8,3,4,1,2,6,5/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFFOO1C3CC3C3C3CC3C3C3HHHHHH/rB:;;;;;s5;s1s2s5;s7;s9;s7;s3s4s8;s10;s11s13;s6s10;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9807.inp" -scrdir="/scratch/" chk=000118803-Freq.chk nprocshared=8 mem=21GB #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 000118803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000038 0.024533 0.008301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.181324e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.6469300192 162 384 162 56 56 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 21 21 21 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 0 216.08871279999988 AuxInfo=1/0/N:14,13,11,9,15,10,7,12,8,3,4,1,2,6,5/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFFOO1C3CC3C3C3CC3C3C3HHHHHH/rB:;;;;;s5;s1s2s5;s7;s9;s7;s3s4s8;s10;s11s13;s6s10;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278645 0.000000 2.880949 3.661185 0.000000 2.813903 2.783810 2.294482 0.000000 2.343356 2.347356 2.808787 3.606162 0.000000 7.547236 7.800736 8.348774 9.638727 6.055193 0.000000 2.932750 3.037805 4.130592 4.874622 1.440764 4.856118 0.000000 1.426898 1.447384 2.420900 2.414870 1.383398 7.297525 2.474570 0.000000 4.155974 4.354135 4.804103 5.976219 2.384695 3.675719 1.404287 3.676003 0.000000 5.178512 5.389698 6.169442 7.260780 3.699017 2.431657 2.429747 4.888560 1.416303 0.000000 3.047823 3.061932 5.065743 5.324883 2.518731 5.150525 1.410578 2.984353 2.461898 2.837697 0.000000 2.453527 2.416439 1.419378 1.416986 2.376515 8.390496 3.764504 1.547619 4.718085 6.064045 4.498517 0.000000 5.255212 5.416986 6.845813 7.588215 4.246227 2.933262 2.809363 5.178362 2.458551 1.420672 2.456456 6.561267 0.000000 4.340962 4.417536 6.370427 6.736136 3.782542 4.337252 2.427610 4.392349 2.827844 2.444734 1.416326 5.893402 1.407269 0.000000 6.508816 6.761180 7.127595 8.470453 4.885047 1.258064 3.787406 6.171338 2.503176 1.488583 4.326178 7.190602 2.530656 3.814625 0.000000 4.559064 4.783134 4.516453 6.001063 2.558226 3.988811 2.167923 3.926137 1.095632 2.194967 3.446360 4.639741 3.459598 3.923315 2.731455 0.000000 2.622224 2.472189 5.025240 4.829777 2.800288 6.224446 2.188685 2.731880 3.453872 3.929996 1.092321 4.268156 3.443559 2.180783 5.418486 4.348984 0.000000 3.413639 2.716904 2.065097 2.063104 2.664551 8.506909 4.069166 2.210368 4.880779 6.251257 4.916021 1.102906 6.849792 6.277100 7.289339 4.679447 4.771616 0.000000 6.276347 6.447261 7.919380 8.666931 5.339529 2.624298 3.903801 6.261284 3.439682 2.169206 3.457574 7.654856 1.094722 2.190989 2.726795 4.352685 4.360303 7.938260 0.000000 4.863983 4.891939 7.179818 7.298705 4.677945 5.023965 3.417125 5.073392 3.922393 3.440201 2.168308 6.614087 2.174557 1.094592 4.702010 5.017797 2.494555 7.044180 2.534238 0.000000 6.692231 6.962562 6.842206 8.394892 4.882629 2.068635 4.055476 6.235481 2.654482 2.206479 4.894119 7.044977 3.495760 4.650703 1.119609 2.407663 5.966858 7.060415 3.826882 5.623281 0.000000 C9H6F4O2 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 0 216.08871279999988 AuxInfo=1/0/N:14,13,11,9,15,10,7,12,8,3,4,1,2,6,5/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFFOO1C3CC3C3C3CC3C3C3HHHHHH/rB:;;;;;s5;s1s2s5;s7;s9;s7;s3s4s8;s10;s11s13;s6s10;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4898808 0.2625721 0.2359377 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= 5253 NPrTT= 27828 LenC2= 4629 LenP2D= 15781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.14D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -895.145618446261 -894.381956160358 0.763662285904 -894.960683578774 -0.578727418417 -895.349063256329 -0.388379677555 -895.371039003373 -0.021975747043 -895.382214821663 -0.011175818291 -895.384510988525 -0.002296166862 -895.384836263389 -0.000325274864 -895.384916659612 -0.000080396222 -895.384922307167 -0.000005647556 -895.384951505048 -0.000029197881 -895.384951244623 0.000000260426 -895.384951732942 -0.000000488319 -895.384951746721 -0.000000013779 -895.384951760530 -0.000000013810 -895.384951761276 -0.000000000745 -895.384951761269 0.000000000007 -895.384951761290 -0.000000000021 -895.384951761 18 8.914895682882e+02 -4.088345445715e+03 1.311823995646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431354. IVT= 99856 IEndB= 99856 NGot= 2818572288 MDV= 2731306227 LenX= 2731306227 LenY= 2731279542 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337991. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 3.32D+02 1.31D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 1.43D+02 1.97D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 4.43D-01 7.20D-02. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 5.45D-04 2.11D-03. 56 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 1.04D-07 3.02D-05. 11 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 1.33D-11 2.84D-07. 3 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 2.90D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.825 9.780 107.245 -4.010 5.635 53.966 291.263 24.290 217.483 -11.060 13.719 87.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.800S 2017-08-28T14:12:14.000+02:00 -24.32045 -24.31721 -24.31287 -24.31277 -18.86566 -18.78087 -10.16102 -10.10864 -10.01597 -10.00364 -9.95204 -9.95174 -9.95124 -9.94613 -9.94067 -1.18900 -1.16483 -1.12370 -1.11775 -1.04534 -0.97102 -0.82646 -0.76159 -0.73112 -0.70781 -0.64114 -0.61588 -0.59225 -0.57640 -0.54516 -0.53854 -0.51216 -0.50288 -0.49849 -0.48441 -0.45924 -0.44307 -0.42004 -0.41648 -0.41182 -0.40271 -0.38554 -0.38358 -0.37929 -0.37431 -0.37315 -0.36998 -0.36294 -0.36055 -0.35431 -0.34231 -0.33077 -0.32864 -0.26781 -0.25246 -0.22438 -0.12366 -0.07513 -0.04166 -0.03065 -0.01659 0.02139 0.04972 0.06498 0.07434 0.09046 0.09731 0.10063 0.11162 0.12598 0.12827 0.14218 0.16333 0.17768 0.19584 0.20722 0.21864 0.22941 0.24472 0.25141 0.26039 0.26563 0.28410 0.28746 0.30044 0.30583 0.31933 0.32920 0.33662 0.34940 0.35088 0.35525 0.36410 0.38022 0.38466 0.39850 0.40735 0.42690 0.43959 0.45299 0.45745 0.48522 0.52582 0.57589 0.59204 0.60545 0.61091 0.63844 0.66607 0.68700 0.69783 0.70646 0.71244 0.76136 0.76733 0.79755 0.81966 0.82413 0.85062 0.86226 0.87855 0.89074 0.91160 0.92036 0.93694 0.96651 0.98427 0.99526 1.00905 1.03049 1.04766 1.06310 1.08107 1.11348 1.15363 1.15787 1.20456 1.20952 1.24685 1.31289 1.43639 1.64961 1.68274 1.74490 1.81795 1.98016 2.12060 22.22305 22.25062 22.41023 22.45980 22.50691 22.54893 22.60835 22.66577 22.73739 41.50066 41.51235 52.86473 52.90315 52.95778 53.01498 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 F F F F O O C C C C C C C C C H H H H H H -0.151488 -0.172737 -0.166884 -0.160599 -0.266714 -0.194111 0.420769 0.321923 -0.518619 0.406595 -0.312363 0.056182 -0.364576 -0.197066 -0.193070 0.269075 0.292956 0.234644 0.279546 0.243537 0.173000 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 F F F F O O C C C C C C C C C -0.151488 -0.172737 -0.166884 -0.160599 -0.266714 -0.194111 0.420769 0.321923 -0.249543 0.406595 -0.019407 0.290826 -0.085030 0.046471 -0.020069 0.00000 1.90052372e-01 1.00315344e-01 -6.80759426e-01 1.55825187e+02 9.77973018e+00 1.07245007e+02 -4.01029897e+00 5.63503041e+00 5.39655164e+01 -6.2157 -1.0000 -0.0011 -0.0010 -0.0002 2.0656 17.3800 54.3475 59.3267 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 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