Gaussian 09 GINC-KIMIK2027 CBGUSER 000132221 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.0568063999999 0 1 AuxInfo=1/0/N:12,15,13,14,10,11,1,2,7,9,4,5,6,8,3/E:(7,8)/CRV:2.3,3.3,4.3,10.1,12.1,14.1/rA:21FFOOO1OOO1O1CCCC3C3C3HHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s4s5s10;s6s8s11;s7s9s12;s12;s12;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3131.inp" -scrdir="/scratch/" chk=000132221.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 000132221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 1 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 12 12 12 11 11 10 18 13 19 13 14 20 15 21 14 15 11 12 13 14 15 16 17 1.3624 1.3641 1.4283 0.9718 1.357 0.981 1.2237 1.3558 0.9809 1.3594 0.9809 1.2239 1.2229 1.5424 1.541 1.5265 1.5119 1.5181 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 15 3 3 3 11 11 12 1 1 1 2 2 10 10 10 10 15 15 16 4 4 5 6 6 8 7 7 9 3 4 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 18 19 20 21 11 12 13 12 13 13 2 10 14 10 14 14 15 16 17 16 17 17 5 10 10 8 11 11 9 12 12 108.5222 111.9055 111.9288 111.8541 107.359 109.2874 106.4762 112.0481 108.8483 112.5438 105.6552 109.3235 109.6481 108.8408 110.0402 113.0619 114.6957 109.7781 110.3385 104.9035 107.7965 109.0878 123.1669 111.6935 125.1376 123.4395 112.4729 124.0846 122.8794 111.4182 125.6826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 20 20 21 21 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 1 1 2 2 10 10 10 10 16 16 17 17 3 3 3 4 4 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 13 13 14 14 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 13 5 10 8 11 9 12 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 4 5 4 5 4 5 6 8 6 8 6 8 7 9 7 9 7 9 -179.7908 58.4684 -63.3401 0.2145 179.717 -0.1659 -179.5615 -0.5834 -179.0522 172.4305 57.4824 -65.12 -67.5711 177.4808 54.8784 57.5519 -57.3963 -179.9986 -58.0709 59.7164 179.9757 -176.9373 -59.1501 61.1092 60.0029 177.7902 -61.9505 -179.7717 -0.281 -64.3215 115.1692 60.5109 -119.9983 -148.337 32.272 -32.5371 148.0719 89.3948 -89.9962 -179.9625 1.6207 59.5203 -118.8965 -56.6371 124.9461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 4824 LenP2D= 16701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.46D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00310 0.00407 0.00556 0.00720 0.01543 0.02098 0.02242 0.02257 0.03940 0.03949 0.04129 0.04568 0.04916 0.05394 0.06229 0.06370 0.07589 0.08809 0.08919 0.13134 0.14041 0.15526 0.16020 0.16280 0.16396 0.17061 0.17754 0.19086 0.20729 0.22956 0.24968 0.25021 0.25105 0.25269 0.26476 0.27120 0.27392 0.29920 0.31308 0.32232 0.34183 0.34333 0.36237 0.41118 0.46497 0.48552 0.51238 0.51302 0.51436 0.52609 0.53168 0.53453 0.54901 0.90336 0.93319 0.94371 RFO step: Lambda=-1.34384645D-07. 1 2 3 0.00152559 0.00000215 0.00000000 0.00000205 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.70925 2.67763 2.73487 1.88740 2.63404 1.88098 2.34435 2.59435 1.88238 2.62062 1.88294 2.35599 2.37679 2.95330 2.93894 2.94419 2.93290 2.85992 2.09261 2.08129 1.88027 1.92244 1.92109 1.91875 1.79846 1.96273 1.91899 1.91964 1.91818 1.94083 1.85093 1.92861 1.86587 1.92078 1.95084 1.94392 1.94077 1.89798 1.94071 1.89066 1.91830 1.87335 2.16686 1.92759 2.18844 2.19001 1.95914 2.13394 2.13290 1.94812 2.20208 -3.08373 1.13323 -1.03960 -0.07292 3.09355 0.04682 -3.10896 0.02494 -3.10297 -2.78807 1.45676 -0.71686 -0.69196 -2.73032 1.37925 1.45041 -0.58794 -2.76156 -0.97732 1.10302 -3.12112 -2.97078 -0.89045 1.16859 1.18342 -3.01943 -0.96038 3.11478 -0.00155 -1.20047 1.96638 0.92935 -2.18698 -2.16539 0.96253 -0.14722 2.98070 2.00939 -1.14587 -2.93333 0.22261 1.26515 -1.86210 -0.77668 2.37925 -0.00016 0.00005 -0.00002 -0.00004 0.00005 0.00000 -0.00004 -0.00006 -0.00001 -0.00007 -0.00001 0.00004 0.00005 0.00006 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00022 -0.00016 0.00007 0.00012 -0.00002 -0.00002 0.00001 -0.00002 -0.00013 0.00001 -0.00001 0.00017 0.00031 0.00022 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00001 0.00007 0.00005 0.00017 0.00007 0.00006 -0.00022 -0.00001 -0.00006 -0.00014 0.00012 0.00021 0.00002 0.00012 -0.00031 -0.00001 -0.00015 -0.00002 -0.00001 0.00002 0.00017 0.00003 -0.00022 0.00018 0.00007 0.00006 -0.00013 -0.00001 0.00013 -0.00012 -0.00299 -0.00286 -0.00288 -0.00046 -0.00010 0.00073 0.00075 -0.00034 0.00010 0.00041 0.00050 0.00056 0.00048 0.00057 0.00062 0.00026 0.00035 0.00040 0.00046 0.00035 0.00046 0.00035 0.00024 0.00034 0.00055 0.00044 0.00054 0.00051 0.00087 0.00074 0.00111 0.00042 0.00078 -0.00135 -0.00132 -0.00132 -0.00130 -0.00144 -0.00142 0.00164 0.00210 0.00184 0.00230 0.00162 0.00208 -0.00042 -0.00001 -0.00007 -0.00006 0.00008 -0.00001 -0.00006 -0.00014 -0.00003 -0.00019 -0.00003 0.00004 0.00001 0.00011 -0.00011 -0.00012 -0.00005 0.00005 -0.00001 0.00001 -0.00040 0.00012 0.00000 0.00002 -0.00014 -0.00002 0.00015 -0.00005 0.00009 -0.00005 0.00020 0.00008 0.00016 -0.00016 -0.00003 -0.00020 -0.00006 -0.00013 0.00002 -0.00011 0.00022 0.00005 -0.00005 -0.00004 0.00009 0.00006 0.00002 -0.00007 0.00005 -0.00003 -0.00002 -0.00151 -0.00136 -0.00141 -0.00005 -0.00004 0.00006 0.00002 0.00032 0.00020 0.00003 -0.00016 0.00014 -0.00009 -0.00028 0.00003 -0.00012 -0.00030 0.00000 0.00010 -0.00015 -0.00016 0.00031 0.00005 0.00005 0.00026 0.00000 0.00000 -0.00017 -0.00015 -0.00020 -0.00019 -0.00023 -0.00021 -0.00014 -0.00017 0.00017 0.00014 -0.00021 -0.00025 0.00055 0.00042 0.00081 0.00068 0.00069 0.00056 -0.00045 0.00021 -0.00023 0.00001 0.00020 -0.00003 -0.00009 -0.00013 -0.00005 -0.00032 -0.00002 0.00003 0.00018 0.00042 0.00011 -0.00013 -0.00005 -0.00001 0.00000 0.00001 -0.00038 0.00013 0.00008 0.00008 0.00004 0.00005 0.00021 -0.00027 0.00008 -0.00010 0.00006 0.00019 0.00037 -0.00015 0.00009 -0.00051 -0.00007 -0.00028 0.00001 -0.00012 0.00025 0.00022 -0.00002 -0.00026 0.00027 0.00013 0.00007 -0.00020 0.00004 0.00010 -0.00014 -0.00449 -0.00422 -0.00428 -0.00051 -0.00014 0.00078 0.00077 -0.00002 0.00030 0.00044 0.00034 0.00070 0.00039 0.00030 0.00065 0.00014 0.00004 0.00040 0.00057 0.00020 0.00030 0.00066 0.00029 0.00039 0.00081 0.00044 0.00054 0.00034 0.00072 0.00054 0.00092 0.00019 0.00057 -0.00148 -0.00149 -0.00115 -0.00116 -0.00165 -0.00166 0.00218 0.00252 0.00265 0.00298 0.00231 0.00265 2.70880 2.67784 2.73464 1.88741 2.63424 1.88095 2.34426 2.59421 1.88233 2.62030 1.88292 2.35602 2.37697 2.95372 2.93905 2.94407 2.93285 2.85991 2.09261 2.08130 1.87989 1.92256 1.92117 1.91882 1.79849 1.96278 1.91920 1.91937 1.91826 1.94072 1.85099 1.92880 1.86624 1.92063 1.95093 1.94340 1.94070 1.89770 1.94072 1.89054 1.91855 1.87357 2.16684 1.92733 2.18871 2.19014 1.95922 2.13374 2.13293 1.94822 2.20193 -3.08822 1.12901 -1.04388 -0.07343 3.09341 0.04761 -3.10819 0.02492 -3.10267 -2.78763 1.45710 -0.71616 -0.69157 -2.73002 1.37990 1.45055 -0.58790 -2.76116 -0.97675 1.10321 -3.12083 -2.97013 -0.89016 1.16898 1.18423 -3.01899 -0.95984 3.11512 -0.00083 -1.19992 1.96731 0.92955 -2.18641 -2.16688 0.96103 -0.14837 2.97954 2.00774 -1.14753 -2.93115 0.22512 1.26780 -1.85912 -0.77437 2.38190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000027 0.006984 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.391410e-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 1 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 12 12 12 11 11 10 18 13 19 13 14 20 15 21 14 15 11 12 13 14 15 16 17 1.4337 1.4169 1.4472 0.9988 1.3939 0.9954 1.2406 1.3729 0.9961 1.3868 0.9964 1.2467 1.2577 1.5628 1.5552 1.558 1.552 1.5134 1.1074 1.1014 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 13 14 15 3 3 3 11 11 12 1 1 1 2 2 10 10 10 10 15 15 16 4 4 5 6 6 8 7 7 9 3 4 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 18 19 20 21 11 12 13 12 13 13 2 10 14 10 14 14 15 16 17 16 17 17 5 10 10 8 11 11 9 12 12 107.7316 110.1475 110.0702 109.936 103.0439 112.4559 109.9498 109.9872 109.9037 111.2012 106.0507 110.5011 106.9066 110.0525 111.7751 111.3783 111.1981 108.7465 111.1947 108.3266 109.9108 107.335 124.1522 110.4427 125.3882 125.4784 112.2505 122.2659 122.2059 111.6191 126.1697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 20 20 21 21 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 1 1 2 2 10 10 10 10 16 16 17 3 3 3 4 4 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 10 10 10 13 13 14 14 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 11 12 13 5 10 8 11 9 12 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 4 5 4 5 4 5 6 8 6 8 6 8 7 9 7 9 7 -176.6848 64.9294 -59.5646 -4.1781 177.2476 2.6829 -178.1304 1.4287 -177.7871 -159.7445 83.4661 -41.073 -39.6463 -156.4357 79.0252 83.1027 -33.6867 -158.2258 -55.9962 63.1981 -178.8272 -170.2134 -51.0191 66.9556 67.8052 -173.0005 -55.0258 178.4638 -0.089 -68.7818 112.6654 53.2481 -125.3047 -124.0679 55.1489 -8.4353 170.7815 115.1298 -65.6534 -168.0675 12.7545 72.4875 -106.6905 -44.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.0568063999999 AuxInfo=1/0/N:12,15,13,14,10,11,1,2,7,9,4,5,6,8,3/E:(7,8)/CRV:2.3,3.3,4.3,10.1,12.1,14.1/rA:21FFOOO1OOO1O1CCCC3C3C3HHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s4s5s10;s6s8s11;s7s9s12;s12;s12;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.172520 0.000000 3.583229 2.727036 0.000000 2.553948 3.377256 3.583379 0.000000 3.914747 3.364016 2.661634 2.270712 0.000000 3.484778 2.596685 3.043138 5.246975 5.178208 0.000000 5.226486 6.081609 4.206013 4.587076 5.006916 5.985268 0.000000 2.743710 3.460899 3.894631 4.840718 5.664716 2.272630 5.096893 0.000000 5.026125 5.168051 2.899877 3.794740 3.223161 5.603365 2.269010 5.524681 0.000000 2.371904 2.366178 1.428298 2.388171 2.445028 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3.888683 2.678747 4.192817 3.972814 4.002639 2.048225 1.993104 3.246891 2.704304 2.617319 3.614855 2.610917 3.129575 3.688407 0.000000 3.887390 3.770297 4.423881 0.995372 2.435959 6.131478 5.059253 6.112280 4.570305 3.306380 3.886052 3.823058 1.972159 5.415364 4.305933 4.839668 3.455359 4.529377 0.000000 4.183678 3.600036 3.830860 6.273104 6.014095 0.996114 7.202303 2.440033 6.382787 4.278603 3.305498 5.081144 5.488028 1.953358 6.154922 4.588999 5.721289 4.737882 7.079634 0.000000 5.945589 6.890646 4.835136 5.066719 5.389091 7.485290 0.996411 5.954339 2.400368 4.485543 5.795658 3.272284 4.861136 6.302826 1.964249 3.628659 3.518102 4.326496 5.640128 7.930218 0.000000 0.8142105 0.4863721 0.4071905 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= 160 160 160 160 160 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 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= 4804 LenP2D= 16595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.59D-03 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.020426337946 -956.748863783860 0.271562554087 -957.280801794096 -0.531938010236 -957.286188530875 -0.005386736779 -957.434043565836 -0.147855034961 -957.443338284862 -0.009294719026 -957.444160065196 -0.000821780334 -957.444322582235 -0.000162517039 -957.444343065555 -0.000020483320 -957.444239959696 0.000103105859 -957.444238049338 0.000001910358 -957.444240311627 -0.000002262289 -957.444240316999 -0.000000005371 -957.444240335031 -0.000000018033 -957.444240336321 -0.000000001290 -957.444240336617 -0.000000000296 -957.444240336612 0.000000000006 -957.444240336612 0.000000000000 -957.444240337 18 9.546335046918e+02 -4.564799730887e+03 1.499268570747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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. 8.25049110e-01 1.17925416e+00 4.24710931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 -0.006395937 0.001422855 0.046981270 -0.019811280 -0.034891020 -0.024138181 -0.028976076 0.009901616 -0.010481023 0.001087087 0.008083567 0.026536585 0.011071142 -0.017819084 -0.022378468 -0.001462232 -0.016821950 -0.016437340 -0.004582071 0.017048857 0.016931059 0.001241049 0.027575653 0.028015530 0.022020927 -0.028250554 -0.033736298 0.021433284 0.007264434 -0.010703867 0.017332594 0.016468524 -0.019734776 0.002413355 0.001505731 0.011599171 -0.002477461 -0.000345448 0.006009270 -0.007337411 -0.000338703 -0.013256859 -0.027719382 0.004766030 0.016673431 -0.006154529 0.004492165 0.002584882 -0.002067287 0.003734047 0.006037491 0.019458100 -0.004432444 -0.006902142 0.004632364 -0.010822115 0.001472555 -0.005147461 0.010917214 -0.000666618 0.011441223 0.000540626 -0.004405675 0.046981270 0.016133271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.470202435964 -957.470220537516 -0.000018101552 -957.470216073362 0.000004464154 -957.470221381855 -0.000005308492 -957.470221556169 -0.000000174315 -957.470221562900 -0.000000006730 -957.470221567330 -0.000000004430 -957.470221567625 -0.000000000296 -957.470221567648 -0.000000000023 -957.470221567646 0.000000000002 -957.470221568 10 9.535686019045e+02 -4.528044292649e+03 1.481706871873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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 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 -24.304116 -24.303382 -18.845990 -18.842480 -18.837921 -18.804117 -18.802045 -18.795896 -18.790202 -10.108517 -10.078788 -10.074462 -10.064986 -10.028375 -9.949313 -1.163590 -1.109477 -1.056050 -1.052522 -1.046360 -0.981134 -0.976982 -0.969059 -0.961099 -0.772809 -0.717662 -0.674649 -0.610964 -0.594325 -0.567576 -0.532016 -0.512036 -0.505162 -0.482422 -0.459977 -0.455795 -0.448453 -0.441627 -0.438288 -0.432226 -0.420296 -0.403915 -0.383671 -0.375788 -0.372035 -0.369984 -0.363185 -0.358882 -0.354032 -0.341752 -0.321655 -0.308402 -0.307881 -0.301705 -0.271391 -0.269676 -0.258591 -0.256039 -0.101788 -0.084284 -0.075762 -0.004466 0.011331 0.014549 0.022699 0.036877 0.068515 0.089511 0.103466 0.115441 0.122736 0.133861 0.138889 0.162723 0.166303 0.180103 0.207181 0.220644 0.231618 0.242848 0.254184 0.264887 0.270982 0.301677 0.313986 0.330053 0.333686 0.349529 0.371505 0.374323 0.393221 0.415890 0.421696 0.437701 0.449388 0.452976 0.489892 0.491669 0.503906 0.558319 0.572621 0.583608 0.586074 0.602074 0.608964 0.630002 0.646097 0.674686 0.701023 0.714270 0.721224 0.728976 0.747659 0.755612 0.780588 0.786757 0.806469 0.821340 0.826047 0.836584 0.871887 0.879480 0.895183 0.909913 0.917837 0.952726 1.002357 1.020721 1.059108 1.068022 1.084410 1.096039 1.161729 1.178929 1.200945 1.217769 1.232278 1.359874 1.541267 1.594466 1.635511 1.662875 1.687510 1.713418 1.765542 1.922484 2.047834 22.277405 22.375936 22.438121 22.471305 22.555231 22.618931 41.421598 41.424905 41.434849 41.495794 41.505547 41.513851 41.544217 52.964685 53.005345 37.166971 37.166464 29.115464 29.115736 29.115754 29.116787 29.117080 29.116649 29.116796 15.960923 15.956186 15.957776 15.956068 15.958587 15.953787 3.399909 3.875200 2.561822 2.498545 2.523002 2.606607 2.829822 2.854914 2.795240 1.843015 1.923017 1.781852 1.947453 2.036467 2.205111 2.074835 1.715681 2.426769 2.040397 2.069911 1.805844 2.194475 2.193088 1.965315 2.237516 1.869083 2.034710 2.700210 2.013513 2.603173 2.631462 2.357731 2.681395 3.218511 2.719134 2.428760 2.416832 2.450875 2.443600 2.494192 2.550796 2.512901 2.360589 2.453724 2.317541 2.468071 2.540214 1.722334 1.699521 1.992631 3.021159 2.559313 2.348019 2.448525 1.927902 2.451805 2.263743 2.282462 1.985087 2.048969 1.561669 2.378617 2.270847 2.083520 1.887868 2.451429 1.520468 2.063412 1.760125 1.918867 2.061147 2.100884 1.760520 1.886247 1.977787 1.916100 2.035652 2.307031 2.552484 3.113339 2.772912 2.319447 2.856899 2.174867 2.427666 2.723361 2.525637 2.548984 2.601283 2.447799 2.480344 2.527034 2.637302 2.577135 2.888243 2.812564 2.872075 2.608317 2.802330 2.844605 2.632885 2.851429 2.946251 3.012507 2.882752 2.803356 3.120456 2.877723 3.069124 2.858171 2.931646 3.085969 3.181452 2.921562 3.193576 3.044025 3.278975 3.226737 3.313956 3.281696 3.085794 3.152021 3.032816 4.843062 4.945125 4.939407 5.091532 5.221669 5.187219 5.221511 6.427609 6.436756 57.411832 57.402620 57.401146 57.386724 57.395117 57.386850 105.855135 105.853733 105.852725 105.842920 105.841806 105.841046 105.843926 135.433622 135.433676 9.535686019045D+02 PT1833.400S 2017-07-15T14:56:49.000+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 O O O O O O O C C C C C C H H H H H H -0.123280 -0.120164 -0.420920 -0.392278 -0.170439 -0.348438 -0.383811 -0.191935 -0.224913 0.105891 0.268238 -0.573044 0.125241 0.094817 0.186162 0.298320 0.301797 0.382707 0.395636 0.398522 0.391892 0.00000 -18.80412 -18.80204 -18.79590 -18.79020 -10.10852 -10.07879 -10.07446 -10.06499 -10.02838 -9.94931 -1.16359 -1.10948 -1.05605 -1.05252 -1.04636 -0.98113 -0.97698 -0.96906 -0.96110 -0.77281 -0.71766 -0.67465 -0.61096 -0.59433 -0.56758 -0.53202 -0.51204 -0.50516 -0.48242 -0.45998 -0.45579 -0.44845 -0.44163 -0.43829 -0.43223 -0.42030 -0.40392 -0.38367 -0.37579 -0.37204 -0.36998 -0.36318 -0.35888 -0.35403 -0.34175 -0.32165 -0.30840 -0.30788 -0.30170 -0.27139 -0.26968 -0.25859 -0.25604 -0.10179 -0.08428 -0.07576 -0.00447 0.01133 0.01455 0.02270 0.03688 0.06852 0.08951 0.10347 0.11544 0.12274 0.13386 0.13889 0.16272 0.16630 0.18010 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 1.13102 0.86125 1.02855 0.92409 1.41831 1.40725 1.08130 0.48890 0.49457 0.32796 1.13102 0.86123 1.03050 0.91730 1.36802 1.14641 1.39474 0.45545 0.35157 0.48875 1.13231 0.85945 0.94027 0.93272 1.13989 1.33473 0.97683 0.36465 0.51379 0.25941 1.13236 0.85937 0.95393 0.88768 1.24254 1.11230 1.09290 0.48271 0.33156 0.31274 1.13257 0.85909 0.98343 0.84911 1.03467 1.15893 1.17226 0.34581 0.31964 0.31969 1.13237 0.85934 0.95978 0.88107 1.11134 1.19117 1.14332 0.32910 0.39017 0.36195 1.13237 0.85935 0.95652 0.88728 1.04290 1.20318 1.20053 0.24737 0.43750 0.42383 1.13256 0.85910 0.98065 0.85678 1.17031 1.06974 1.12784 0.40702 0.21324 0.39557 1.13253 0.85917 0.97344 0.86582 1.25392 1.07561 1.04809 0.42445 0.37894 0.24821 1.17444 0.81389 0.74362 0.52967 0.87176 0.88595 0.76662 0.06497 0.06313 -0.02904 1.17475 0.81362 0.79130 0.44181 0.91625 0.75056 0.69432 0.05354 0.05898 0.05049 1.17418 0.81414 0.72407 0.67772 0.85530 0.91795 0.93893 0.09702 0.17228 0.18159 1.17464 0.81387 0.80578 0.23286 0.75659 0.88097 0.79436 0.17820 0.13264 0.08702 1.17460 0.81394 0.81147 0.21155 0.78334 0.88747 0.77322 0.12500 0.10338 0.13657 1.17469 0.81396 0.81178 0.23160 0.87661 0.73035 0.81080 0.11099 0.13405 0.08972 0.49530 0.18012 0.49913 0.19368 0.46045 0.14211 0.46892 0.13410 0.46864 0.13269 0.46949 0.14059 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 O O O O O O O C C C C C C H H H H H H -0.163202 -0.144990 -0.454043 -0.408073 -0.175204 -0.359615 -0.390827 -0.212819 -0.260182 0.114999 0.254380 -0.553182 0.143061 0.179468 0.215440 0.324586 0.307190 0.397446 0.396980 0.398669 0.389917 0.00000 6.98065567e-01 6.02745836e-01 4.40020553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7743 1.5320 1.1184 2.5973 -69.3605 -83.5261 -87.8490 -1.2585 10.0559 -10.4969 10.8847 -3.2809 -7.6038 -1.2585 10.0559 -10.4969 1.5305 -43.6894 -1.5784 17.7295 42.1616 -5.8566 -15.4938 -5.3523 18.7939 1.6015 -1423.1410 -933.8827 -487.0261 22.8535 77.0138 15.3789 -73.1874 -42.7975 -12.7186 -387.8714 -379.2420 -230.3226 -56.7722 23.5331 -45.6608 0 -957.4702216 3.109E-9 5.474E-5 8.0924982,-2.4392776,-5.6532206,-0.9356644,7.4762815,-7.8042178 C01 [X(C6H6F2O7)] 0.6980656 0.6027458 0.4400206 @ 0.000020456 -0.000015261 -0.000159130 -0.000008092 -0.000046616 -0.000020363 0.000006917 -0.000007304 -0.000011902 0.000013710 -0.000001305 0.000050794 -0.000002033 0.000018158 0.000048881 0.000031254 0.000023362 0.000038504 -0.000041062 -0.000036425 -0.000051303 0.000018443 0.000032217 0.000020070 0.000003951 -0.000033632 -0.000052032 0.000126766 -0.000025566 -0.000052925 -0.000083576 0.000099049 0.000260242 -0.000006772 0.000007748 0.000011825 -0.000034267 0.000011029 -0.000092496 -0.000042512 -0.000052701 -0.000099674 0.000035033 0.000042273 0.000067606 0.000000580 -0.000005291 -0.000018638 -0.000007870 -0.000003858 0.000009067 -0.000029682 0.000002688 0.000038493 -0.000006666 0.000007716 0.000020372 0.000012425 -0.000013983 -0.000002689 -0.000007002 -0.000002298 -0.000004701 222.0568063999999 AuxInfo=1/0/N:12,15,13,14,10,11,1,2,7,9,4,5,6,8,3/E:(7,8)/CRV:2.3,3.3,4.3,10.1,12.1,14.1/rA:21FFOOO1OOO1O1CCCC3C3C3HHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s4s5s10;s6s8s11;s7s9s12;s12;s12;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000132221 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H6F2O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.0568063999999 0 1 AuxInfo=1/0/N:12,15,13,14,10,11,1,2,7,9,4,5,6,8,3/E:(7,8)/CRV:2.3,3.3,4.3,10.1,12.1,14.1/rA:21FFOOO1OOO1O1CCCC3C3C3HHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s4s5s10;s6s8s11;s7s9s12;s12;s12;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9172.inp" -scrdir="/scratch/" chk=000132221-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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| 0.000246 0.000067 0.012740 0.003817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.2985798199 162 384 162 58 58 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 0 222.0568063999999 AuxInfo=1/0/N:12,15,13,14,10,11,1,2,7,9,4,5,6,8,3/E:(7,8)/CRV:2.3,3.3,4.3,10.1,12.1,14.1/rA:21FFOOO1OOO1O1CCCC3C3C3HHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s4s5s10;s6s8s11;s7s9s12;s12;s12;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277383 0.000000 3.614292 2.995732 0.000000 3.012552 3.173249 3.681502 0.000000 4.339015 3.320421 2.792124 2.328828 0.000000 3.412178 2.604847 3.225440 5.355463 5.145729 0.000000 4.998450 6.102833 4.299633 4.380795 4.976356 6.728456 0.000000 2.877663 3.620301 3.188296 5.151304 5.502249 2.329363 5.140737 0.000000 5.054536 5.234488 2.778311 3.988323 3.421640 5.860571 2.316083 4.966002 0.000000 2.463174 2.443089 1.447233 2.426362 2.490990 3.504390 3.756785 3.119803 2.864087 0.000000 1.433674 1.416940 2.357505 3.019320 3.495019 2.430466 4.952971 2.455416 4.382253 1.562818 0.000000 2.767457 3.759229 2.496526 2.887878 3.588791 4.476064 2.400005 3.201423 2.473677 1.555218 2.553950 0.000000 3.195715 2.706353 2.461807 1.393873 1.240576 4.600440 4.260955 4.619528 3.188049 1.557999 2.554920 2.568777 0.000000 2.399659 2.459284 2.651848 4.525105 4.698135 1.372869 5.489471 1.246734 4.936199 2.572838 1.552021 3.239905 3.903472 0.000000 4.260370 4.959355 2.952860 3.570022 3.765055 5.620994 1.386771 4.364711 1.257742 2.532043 3.896688 1.513404 3.107952 4.488504 0.000000 2.858879 4.081328 2.773898 3.869122 4.513901 4.162072 2.753249 2.415013 3.086944 2.179888 2.701568 1.107362 3.515180 2.843911 2.137884 0.000000 2.536759 3.979443 3.445392 2.542043 3.944607 5.056676 2.566558 3.759248 3.247313 2.206866 2.866864 1.101370 2.790862 3.784127 2.153764 1.779341 0.000000 4.393561 3.841131 0.998768 3.888683 2.678747 4.192817 3.972814 4.002640 2.048225 1.993105 3.246892 2.704304 2.617320 3.614855 2.610917 3.129575 3.688408 0.000000 3.887391 3.770297 4.423881 0.995372 2.435960 6.131478 5.059253 6.112280 4.570304 3.306380 3.886053 3.823058 1.972159 5.415364 4.305934 4.839669 3.455359 4.529378 0.000000 4.183678 3.600036 3.830859 6.273104 6.014095 0.996113 7.202303 2.440034 6.382787 4.278603 3.305497 5.081144 5.488028 1.953358 6.154922 4.589000 5.721289 4.737883 7.079634 0.000000 5.945589 6.890647 4.835136 5.066720 5.389092 7.485291 0.996412 5.954339 2.400368 4.485543 5.795659 3.272284 4.861136 6.302826 1.964248 3.628659 3.518103 4.326496 5.640129 7.930218 0.000000 C6H6F2O7 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 0 222.0568063999999 AuxInfo=1/0/N:12,15,13,14,10,11,1,2,7,9,4,5,6,8,3/E:(7,8)/CRV:2.3,3.3,4.3,10.1,12.1,14.1/rA:21FFOOO1OOO1O1CCCC3C3C3HHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s4s5s10;s6s8s11;s7s9s12;s12;s12;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8142105 0.4863721 0.4071905 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= 4804 LenP2D= 16595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.59D-03 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.041489486860 -957.138429691984 -0.096940205124 -957.237983504084 -0.099553812100 -956.227223551105 1.010759952980 -957.383105731811 -1.155882180707 -957.451636290870 -0.068530559059 -957.469710324187 -0.018074033316 -957.470200398137 -0.000490073950 -957.470310756566 -0.000110358429 -957.470323631874 -0.000012875308 -957.470253284723 0.000070347151 -957.470250937990 0.000002346733 -957.470253745246 -0.000002807255 -957.470253743263 0.000000001983 -957.470253763053 -0.000000019791 -957.470253764368 -0.000000001315 -957.470253764583 -0.000000000215 -957.470253764604 -0.000000000020 -957.470253764611 -0.000000000007 -957.470253765 19 9.535684565104e+02 -4.528044141331e+03 1.481706851236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 9.14D-15 1.52D-09 XBig12= 1.23D+02 4.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.14D-15 1.52D-09 XBig12= 4.80D+01 1.71D+00. 63 vectors produced by pass 2 Test12= 9.14D-15 1.52D-09 XBig12= 1.90D-01 5.58D-02. 63 vectors produced by pass 3 Test12= 9.14D-15 1.52D-09 XBig12= 2.78D-04 1.58D-03. 58 vectors produced by pass 4 Test12= 9.14D-15 1.52D-09 XBig12= 7.45D-08 2.18D-05. 11 vectors produced by pass 5 Test12= 9.14D-15 1.52D-09 XBig12= 9.69D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.52D-09 XBig12= 2.29D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.163 -0.142 84.460 -5.943 -5.262 82.099 132.670 8.623 149.337 -11.690 -34.147 185.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT939.300S 2017-07-15T15:00:57.000+02:00 -24.30412 -24.30337 -18.84599 -18.84248 -18.83792 -18.80412 -18.80205 -18.79589 -18.79021 -10.10852 -10.07879 -10.07446 -10.06499 -10.02838 -9.94932 -1.16359 -1.10948 -1.05605 -1.05252 -1.04636 -0.98114 -0.97698 -0.96906 -0.96110 -0.77281 -0.71766 -0.67465 -0.61096 -0.59433 -0.56758 -0.53202 -0.51204 -0.50516 -0.48242 -0.45998 -0.45580 -0.44845 -0.44163 -0.43829 -0.43222 -0.42030 -0.40391 -0.38367 -0.37579 -0.37203 -0.36998 -0.36318 -0.35888 -0.35403 -0.34175 -0.32166 -0.30840 -0.30788 -0.30170 -0.27139 -0.26967 -0.25859 -0.25604 -0.10179 -0.08428 -0.07576 -0.00447 0.01133 0.01455 0.02269 0.03687 0.06850 0.08951 0.10347 0.11544 0.12273 0.13385 0.13888 0.16273 0.16629 0.18008 0.20717 0.22065 0.23162 0.24284 0.25419 0.26486 0.27097 0.30168 0.31395 0.33004 0.33368 0.34951 0.37148 0.37431 0.39319 0.41591 0.42171 0.43769 0.44938 0.45296 0.48985 0.49165 0.50388 0.55832 0.57261 0.58360 0.58607 0.60205 0.60896 0.63000 0.64610 0.67469 0.70103 0.71427 0.72122 0.72896 0.74766 0.75562 0.78059 0.78676 0.80647 0.82134 0.82605 0.83658 0.87189 0.87949 0.89517 0.90992 0.91785 0.95273 1.00237 1.02070 1.05910 1.06799 1.08440 1.09602 1.16171 1.17894 1.20089 1.21776 1.23225 1.35985 1.54127 1.59444 1.63553 1.66287 1.68750 1.71339 1.76550 1.92249 2.04782 22.27740 22.37593 22.43812 22.47130 22.55522 22.61893 41.42160 41.42490 41.43485 41.49579 41.50554 41.51385 41.54421 52.96468 53.00535 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 O O O O O O O C C C C C C H H H H H H -0.163170 -0.144992 -0.453924 -0.408043 -0.175166 -0.359644 -0.390836 -0.212849 -0.260179 0.114320 0.254499 -0.553102 0.143202 0.179585 0.215462 0.324598 0.307214 0.397461 0.396977 0.398671 0.389915 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 O O O O O O O C C C C C C -0.163170 -0.144992 -0.056463 -0.011066 -0.175166 0.039027 -0.000921 -0.212849 -0.260179 0.114320 0.254499 0.078710 0.143202 0.179585 0.215462 0.00000 -7.52313076e-01 -5.46248244e-01 4.24088510e-01 9.21630323e+01 -1.41680387e-01 8.44602491e+01 -5.94320433e+00 -5.26202935e+00 8.20992728e+01 -2.5990 -0.0011 -0.0008 -0.0001 4.9622 6.9466 34.2073 48.5768 56.4793 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 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 34.1836 48.5583 56.4632 61.6656 77.1878 119.5898 134.2455 183.6560 220.5004 238.2500 253.1875 289.1081 319.6150 329.6172 343.7212 361.0895 452.0913 469.4489 484.9973 492.4385 513.5626 550.5806 578.1003 590.9561 607.2159 630.6985 653.6944 673.7312 702.2964 746.8037 832.4731 878.8123 927.4183 998.1225 1011.3559 1035.6180 1070.3904 1074.8138 1101.7184 1113.0447 1129.5415 1236.0425 1260.5581 1296.1466 1340.4939 1359.2143 1375.4468 1423.8120 1635.0942 1654.5053 1680.0816 3008.8732 3100.5191 3445.0435 3508.6430 3514.7327 3519.3443 11.9285 8.0297 8.1787 10.4644 8.9215 8.3359 8.1851 6.5329 6.1970 12.7933 6.2458 7.2712 5.3487 8.9236 6.3227 11.0456 5.7586 2.4252 2.3260 1.7248 3.0189 2.3520 2.8490 2.8162 2.6957 1.8655 1.6333 2.8929 5.9166 5.4815 5.6756 3.7513 3.5682 6.9373 3.8332 5.3296 2.2595 2.7817 3.0779 3.9383 3.8556 1.3297 1.4981 2.1834 2.6777 1.8541 1.9392 1.0953 7.5565 10.8137 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