Gaussian 09 GINC-KIMIK2201 CBGUSER 000011638 EM64L-G09RevD.01 17-Apr-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 31.0091032 0 1 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-141198.inp" -scrdir="/scratch/" chk=000011638.chk nprocshared=24 mem=100GB #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 000011638 1 2 3 4 5 19 12 1 1 1 18.9984033 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.3566 1.0918 1.0919 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 108.7524 108.751 108.7511 110.1847 110.1802 110.1789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 3 2 5 4 121.7846 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 21 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 5 5 5 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= 171 NPrTT= 871 LenC2= 172 LenP2D= 789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 26 RedAO= T EigKep= 1.43D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.06165 0.15662 0.16000 0.16000 0.16004 0.33251 0.34597 0.34610 0.38242 RFO step: Lambda=-2.64945495D-07 EMin= 6.16472941D-02 1 2 0.00029910 0.00000001 0.00000228 0.00000228 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 2.74720 2.08668 2.08667 2.08640 1.89253 1.89248 1.89216 1.92834 1.92861 1.92861 2.13970 0.00009 -0.00020 -0.00020 -0.00011 -0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00002 -0.00001 0.00034 -0.00008 -0.00008 -0.00009 -0.00021 -0.00021 -0.00022 0.00023 0.00020 0.00020 0.00055 0.00002 -0.00051 -0.00050 -0.00025 0.00006 0.00007 0.00046 -0.00010 -0.00023 -0.00023 -0.00045 0.00036 -0.00059 -0.00058 -0.00034 -0.00015 -0.00015 0.00024 0.00012 -0.00003 -0.00003 0.00011 2.74756 2.08609 2.08609 2.08606 1.89238 1.89233 1.89239 1.92846 1.92858 1.92858 2.13981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000097 0.000432 0.000299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.598924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.4538 1.1042 1.1042 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 108.434 108.4309 108.4126 110.4859 110.501 110.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 31.0091032 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.356600 0.000000 1.996193 1.091828 0.000000 1.996236 1.091907 1.790828 0.000000 1.996233 1.091902 1.790774 1.790825 0.000000 156.3628277 26.5950567 26.5948782 -0.42967 -0.42910 -0.27861 -0.27860 0.06171 0.12886 0.17796 0.17798 0.22868 0.22870 0.33658 0.65680 0.87364 0.87845 0.87846 0.92914 1.03652 1.03656 1.84711 22.45062 52.95146 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 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 -24.24414 -9.95841 -1.09819 -0.63007 -0.42969 -0.42967 -0.42910 -0.27861 -0.27860 0.06171 0.12886 0.17796 0.17798 0.22868 0.22870 0.33658 0.65680 0.87364 0.87845 0.87846 0.92914 1.03652 1.03656 1.84711 22.45062 52.95146 0.57958 -0.00001 -0.13722 0.04934 -0.00016 0.00006 -0.03298 0.00000 0.00000 0.04577 0.01574 0.00000 0.00000 0.00000 0.00000 -0.01850 0.04201 0.01968 0.00000 0.00000 -0.02238 0.00000 0.00000 0.14747 -0.00143 -1.73499 0.46069 0.00000 -0.18186 0.06570 -0.00021 0.00008 -0.04366 0.00000 0.00000 0.06034 0.01973 0.00000 0.00000 0.00000 0.00000 -0.02723 0.05955 0.02808 -0.00001 0.00000 -0.03522 0.00000 0.00001 0.24179 0.00004 1.88321 0.00638 0.00009 0.53966 -0.19858 0.00063 -0.00025 0.12861 0.00000 0.00000 -0.16415 -0.02867 0.00000 0.00001 -0.00001 0.00000 0.14266 -0.24530 -0.12527 0.00002 0.00002 0.23697 -0.00001 -0.00004 -1.95523 -0.00111 -0.40562 -0.00409 0.00047 0.43539 -0.22821 0.00087 -0.00034 0.17676 0.00000 0.00000 -0.67111 -0.40354 0.00002 0.00008 0.00000 0.00001 -0.16477 -0.57634 0.00678 -0.00001 0.00001 -0.46427 0.00002 0.00013 2.88397 -0.03541 0.36252 -0.00117 0.00017 -0.14922 -0.18808 0.00290 -0.00114 0.59346 0.00001 0.00000 0.32590 0.16764 -0.00001 -0.00004 0.00001 0.00000 -0.45298 -0.26732 -0.71397 0.00026 0.00012 0.15658 0.00002 -0.00001 0.14076 -0.00883 0.01107 0.00000 0.00000 0.00000 0.00000 0.10955 0.37533 0.00018 0.16836 0.62671 0.00000 0.00001 -0.17829 0.05591 -0.00862 -0.03365 0.00000 0.00004 -0.00035 -0.86393 -0.08194 -0.00004 0.06719 -0.02583 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37529 -0.10956 -0.00205 0.62674 -0.16835 0.00000 0.00005 0.05591 0.17831 -0.03359 0.00866 0.00000 -0.00001 -0.00012 0.08195 -0.86392 -0.00002 -0.02582 -0.06721 0.00000 0.00000 0.00000 0.00142 0.00095 -0.01962 -0.06356 0.00111 -0.00044 0.22713 0.00000 0.00000 0.25897 0.23567 -0.00001 -0.00007 0.00001 0.00000 -0.23901 0.74023 1.27912 -0.00045 -0.00023 -0.18278 -0.00003 -0.00001 -0.95874 -0.02044 -0.08681 0.00000 0.00000 0.00000 0.00000 0.04352 0.14913 0.00007 0.08692 0.32358 -0.00001 0.00000 -0.24135 0.07571 -0.04547 -0.17707 -0.00001 -0.00004 0.00053 1.32117 0.12532 0.00006 -0.10082 0.03875 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14910 -0.04353 -0.00081 0.32358 -0.08692 0.00000 0.00006 0.07568 0.24143 -0.17699 0.04553 -0.00001 0.00001 0.00019 -0.12531 1.32119 0.00004 0.03875 0.10083 0.00000 0.00000 0.00000 0.00000 0.60038 -0.04343 -0.11984 -0.00003 0.00001 -0.00614 0.00000 0.00000 -0.01792 -0.10481 0.00001 0.00003 0.00000 0.00000 0.04232 0.09112 -0.01699 0.00001 0.00000 0.11703 0.00000 -0.00004 0.00813 -1.76114 0.00080 0.00002 0.43418 -0.05453 -0.15257 -0.00003 0.00001 -0.00643 0.00000 0.00000 -0.02485 -0.14198 0.00001 0.00004 0.00001 0.00000 0.05710 0.15531 -0.04155 0.00002 0.00001 0.17761 -0.00001 -0.00006 0.01495 1.93070 -0.00207 -0.00020 0.01808 0.14816 0.44743 -0.00006 0.00002 -0.01013 0.00000 0.00000 0.11413 0.46383 -0.00004 -0.00013 -0.00003 0.00000 -0.23269 -1.63259 0.64356 -0.00029 -0.00011 -1.35729 0.00003 0.00044 0.16961 -0.46033 0.02355 0.00281 -0.01403 0.07515 0.32413 0.00051 -0.00020 0.10936 0.00002 -0.00002 -0.45766 2.57704 -0.00014 -0.00086 -0.00003 -0.00007 -0.66912 4.92289 -0.33018 0.00030 -0.00003 3.16326 -0.00013 -0.00110 -2.43257 0.58992 -0.24834 0.00044 0.00128 0.13312 -0.07713 -0.00208 0.00081 -0.42601 0.00000 0.00000 0.47936 -0.14446 0.00002 0.00003 0.00005 0.00002 -1.06912 0.15924 0.45260 -0.00018 -0.00008 0.21476 -0.00003 -0.00010 -0.50044 -0.00554 -0.04123 0.00000 0.00000 0.00000 0.00000 0.13543 0.46394 0.00023 -0.07396 -0.27534 0.00001 -0.00004 0.50935 -0.15959 -0.21276 -0.82752 -0.00001 0.00002 -0.00007 -0.14063 -0.01335 0.00001 -0.45654 0.17548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.46395 -0.13542 -0.00251 -0.27532 0.07396 0.00003 -0.00017 -0.15975 -0.50904 -0.82770 0.21265 -0.00002 0.00007 -0.00003 0.01333 -0.14066 0.00010 0.17545 0.45661 -0.00002 0.00000 0.00000 0.00058 0.00101 -0.01253 -0.04667 -0.00001 0.00000 -0.00237 0.00000 0.00000 1.11553 -0.12166 0.00000 0.00013 -0.00001 -0.00001 1.13561 -0.46902 -0.10789 0.00003 0.00003 -0.41102 0.00002 0.00016 -0.37832 -0.05858 -0.05018 0.00000 0.00000 0.00000 0.00000 0.03607 0.12355 0.00006 -0.00004 -0.00018 0.00002 -0.00002 1.70024 -0.53343 0.35529 1.38355 0.00008 -0.00012 -0.00027 -0.81871 -0.07767 -0.00011 1.16338 -0.44713 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.12356 -0.03606 -0.00067 -0.00015 0.00005 -0.00002 -0.00036 -0.53313 -1.70103 1.38292 -0.35572 0.00008 -0.00005 -0.00015 0.07765 -0.81882 -0.00031 -0.44710 -1.16351 0.00000 0.00000 0.00000 -0.00013 -0.00081 0.01481 0.14020 0.19943 0.03637 0.07670 -0.19263 -0.03966 0.03149 -0.03144 -0.02440 0.14963 -0.05262 -0.01144 0.03042 -0.29443 0.29878 0.01975 0.05111 0.68320 0.12014 -1.21593 0.19552 0.04058 0.01213 -0.00047 0.00373 -0.00651 0.02474 0.09876 0.01797 0.05326 -0.22734 -0.04680 0.46358 -1.25238 -0.31746 1.94880 -0.25052 -0.05443 0.29746 -1.19549 -0.04340 0.17683 0.45487 -1.36788 -0.20591 2.08380 0.38931 -0.16846 0.04325 -0.00013 -0.00081 0.01481 0.14017 -0.13078 0.15396 0.07852 0.13066 -0.14700 0.03150 -0.03151 -0.11739 -0.09593 0.03619 -0.03990 0.03043 -0.29438 0.29884 0.03420 -0.04288 0.68371 0.99269 0.71180 0.19552 0.04056 0.01213 -0.00047 0.00373 -0.00651 0.02474 -0.06464 0.07618 0.05416 0.15421 -0.17349 0.46356 -1.25304 -1.52817 -1.24886 0.17261 -0.19047 0.29753 -1.19542 -0.04366 0.30535 -0.38053 -1.36873 -1.70110 -1.21965 0.38925 -0.16843 0.04325 -0.00013 -0.00081 0.01481 0.14018 -0.06753 -0.19078 0.07755 0.06198 0.18667 0.03150 -0.03148 0.14178 -0.05370 0.01639 0.05133 0.03043 -0.29436 0.29873 -0.05442 -0.00841 0.68354 -1.11300 0.50360 0.19552 0.04056 0.01213 -0.00047 0.00373 -0.00651 0.02474 -0.03334 -0.09446 0.05368 0.07314 0.22030 0.46357 -1.25273 1.84589 -0.69876 0.07808 0.24501 0.29756 -1.19557 -0.04373 -0.48221 -0.07421 -1.36849 1.90724 -0.86288 0.38931 -0.16845 0.04325 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S 1.13091 0.86146 1.01649 0.91702 1.10114 1.42381 1.42381 0.32731 0.51635 0.51634 1.17434 0.81445 0.76975 0.60443 0.65518 0.99095 0.99096 0.02113 0.18493 0.18493 0.52104 0.27038 0.52101 0.27044 0.52102 0.27043 -2.0681 0.0000 0.0001 2.0681 -12.3201 -11.6273 -11.6271 0.0000 -0.0001 0.0000 -0.4619 0.2309 0.2311 0.0000 -0.0001 0.0000 5.8912 -0.6958 0.1231 1.6049 0.0001 0.0002 1.6046 0.6962 -0.1225 0.0000 -49.6933 -15.8447 -15.8443 -0.0003 -0.0005 0.7411 0.0002 -0.1310 0.0001 -10.6018 -10.6015 -5.2816 0.0001 0.1305 -0.7415 0 0 0 0 0 31.0091032 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.453756 0.000000 2.085168 1.104222 0.000000 2.085125 1.104218 1.814403 0.000000 2.084785 1.104076 1.814452 1.814452 0.000000 152.3171822 23.5741744 23.5740433 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= 26 26 26 26 26 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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= 171 NPrTT= 871 LenC2= 172 LenP2D= 785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 26 RedAO= T EigKep= 1.56D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 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= 26 26 26 26 26 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -139.557019084884 -139.566624629360 -0.009605544476 -139.581754047742 -0.015129418382 -139.581881210955 -0.000127163214 -139.582254055170 -0.000372844214 -139.582254533234 -0.000000478064 -139.582265977450 -0.000011444216 -139.582265978910 -0.000000001461 -139.582265978904 0.000000000006 -139.582265978924 -0.000000000020 -139.582265978925 0.000000000000 -139.582265978925 0.000000000000 -139.582265979 12 1.391986066329e+02 -4.064396017137e+02 8.982704754022e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=942956. IVT= 21368 IEndB= 21368 NGot= 13421772800 MDV= 13421689657 LenX= 13421689657 LenY= 13421688540 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= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.13634850e-01 2.87032096e-06 2.68061468e-05 1 2 3 4 5 9 6 1 1 1 0.071693959 0.000003065 -0.000003313 -0.048216083 -0.000027686 -0.000040846 -0.007838982 0.003580062 0.007119779 -0.007821786 0.004354101 -0.006614395 -0.007817108 -0.007909542 -0.000461225 0.071693959 0.022858323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -139.588448429785 -139.588506588249 -0.000058158464 -139.588513267557 -0.000006679308 -139.588528317861 -0.000015050304 -139.588528477011 -0.000000159150 -139.588535500559 -0.000007023548 -139.588535501926 -0.000000001367 -139.588535501874 0.000000000051 -139.588535501985 -0.000000000111 -139.588535501989 -0.000000000004 -139.588535502 10 1.389502845952e+02 -4.027572754671e+02 8.820802090579e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=942956. IVT= 21368 IEndB= 21368 NGot= 13421772800 MDV= 13421689657 LenX= 13421689657 LenY= 13421688540 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= 351 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 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 -24.239582 -9.966527 -1.057641 -0.634125 -0.414525 -0.414484 -0.411677 -0.279873 -0.279870 0.026268 0.113761 0.166760 0.166830 0.232644 0.232664 0.292848 0.665670 0.872041 0.876543 0.876579 0.931927 1.026825 1.026960 1.793537 22.435461 52.926408 37.170682 15.960860 3.675848 1.726500 1.354333 1.354510 2.591735 2.820478 2.820197 2.115129 1.332670 1.131124 1.130703 1.175042 1.174843 2.169721 2.181971 2.961077 3.470422 3.470396 3.237099 2.496896 2.497257 6.097479 57.389983 135.449069 1.389502845952D+02 PT219.100S 2017-04-17T01:31:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 F C H H H -0.234642 -0.391035 0.208577 0.208552 0.208548 0.00000 -0.41448 -0.41168 -0.27987 -0.27987 0.02627 0.11376 0.16676 0.16683 0.23264 0.23266 0.29285 0.66567 0.87204 0.87654 0.87658 0.93193 1.02682 1.02696 1.79354 22.43546 52.92641 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 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 -24.23958 -9.96653 -1.05764 -0.63413 -0.41453 -0.41448 -0.41168 -0.27987 -0.27987 0.02627 0.11376 0.16676 0.16683 0.23264 0.23266 0.29285 0.66567 0.87204 0.87654 0.87658 0.93193 1.02682 1.02696 1.79354 22.43546 52.92641 0.57961 0.00000 -0.14018 0.04331 -0.00010 -0.00002 -0.03077 0.00000 0.00000 0.04429 0.00706 0.00000 -0.00002 0.00000 0.00000 -0.00596 0.04360 0.01110 0.00000 0.00000 -0.03020 0.00000 0.00001 0.14694 -0.00057 -1.73493 0.46071 0.00000 -0.18563 0.05761 -0.00014 -0.00002 -0.04085 0.00000 0.00000 0.05825 0.00847 0.00000 -0.00002 0.00000 0.00000 -0.01053 0.06230 0.01521 -0.00001 -0.00001 -0.04713 0.00000 0.00002 0.23961 -0.00001 1.88174 0.00618 0.00000 0.55036 -0.17429 0.00041 0.00007 0.12205 0.00000 0.00000 -0.15803 -0.00435 0.00000 0.00004 -0.00001 0.00000 0.09338 -0.26821 -0.05060 0.00010 0.00003 0.30517 0.00001 -0.00011 -1.89923 0.00103 -0.39464 -0.00372 0.00090 0.46068 -0.19790 0.00054 0.00010 0.15989 -0.00001 0.00000 -0.60658 -0.21299 -0.00006 0.00040 0.00013 0.00000 -0.35572 -0.46697 -0.13307 -0.00022 0.00002 -0.45710 -0.00001 0.00019 2.64836 -0.04738 0.33170 -0.00103 0.00005 -0.12272 -0.15891 0.00196 0.00034 0.59876 0.00014 -0.00001 0.41558 0.12700 0.00001 -0.00014 0.00006 0.00000 -0.36370 -0.21900 -0.58251 -0.00072 0.00007 0.48738 -0.00001 0.00004 0.18898 -0.00070 0.01218 0.00000 0.00000 0.00001 0.00000 0.32782 -0.01811 -0.00117 0.66794 -0.13255 -0.00008 -0.00012 -0.00538 -0.16916 -0.06419 0.01464 0.00004 -0.00022 0.00122 -0.86977 -0.03350 0.00011 0.00158 0.03008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01810 0.32792 -0.00026 0.13255 0.66789 -0.00001 -0.00002 0.16920 -0.00539 -0.01464 -0.06425 0.00000 -0.00004 -0.00013 0.03350 -0.86976 0.00000 -0.03008 0.00159 0.00000 0.00000 0.00000 0.00127 0.00050 -0.02233 -0.05398 0.00080 0.00014 0.24606 0.00007 0.00000 0.32757 0.18453 0.00002 -0.00018 -0.00002 0.00000 -0.08586 0.69597 1.04345 0.00120 -0.00015 -0.69493 0.00000 0.00000 -0.91864 -0.00896 -0.07805 0.00000 0.00000 0.00000 0.00000 0.13105 -0.00724 -0.00047 0.33686 -0.06685 -0.00008 -0.00012 -0.00682 -0.21452 -0.18926 0.04315 -0.00001 0.00019 -0.00188 1.29559 0.04991 -0.00022 -0.00377 -0.07153 0.00012 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00724 0.13109 -0.00010 0.06685 0.33683 -0.00001 -0.00001 0.21447 -0.00684 -0.04315 -0.18931 -0.00001 0.00004 0.00019 -0.04990 1.29564 -0.00001 0.07161 -0.00379 0.00001 0.00000 0.00000 0.00000 0.60045 -0.03614 -0.12231 -0.00001 0.00000 -0.00276 0.00000 0.00000 -0.03961 -0.10237 0.00000 0.00005 -0.00002 0.00000 0.02697 0.09403 0.03615 0.00004 -0.00001 0.11061 0.00000 -0.00005 0.00778 -1.76109 0.00019 0.00001 0.43422 -0.04532 -0.15553 -0.00001 0.00000 -0.00198 0.00000 0.00000 -0.05311 -0.13765 0.00000 0.00007 -0.00003 0.00000 0.03516 0.16069 0.04339 0.00004 -0.00001 0.17354 0.00000 -0.00007 0.00914 1.92990 -0.00093 -0.00028 0.01771 0.12139 0.45315 -0.00004 -0.00001 -0.01704 0.00001 0.00000 0.20555 0.43855 0.00000 -0.00024 0.00017 0.00000 -0.13847 -1.70028 -0.12654 0.00011 0.00009 -1.42461 0.00000 0.00050 0.27287 -0.45923 0.03048 0.00246 -0.01426 0.07738 0.34574 0.00030 0.00004 0.07528 0.00007 0.00000 -0.03184 2.50121 0.00012 -0.00137 0.00006 -0.00003 -0.39770 4.72862 1.26750 0.00064 -0.00040 2.83736 -0.00001 -0.00117 -2.22367 0.59856 -0.21791 0.00039 0.00078 0.10657 -0.07833 -0.00137 -0.00024 -0.41760 -0.00003 0.00000 0.55810 -0.17395 0.00000 -0.00009 0.00003 0.00002 -0.97110 0.11628 0.50866 0.00065 -0.00006 -0.02961 -0.00001 -0.00002 -0.42318 -0.00028 -0.03431 0.00000 0.00000 -0.00001 -0.00003 0.49974 -0.02760 -0.00160 -0.23954 0.04754 0.00016 0.00035 0.01871 0.58659 -0.80080 0.18253 -0.00005 -0.00018 0.00009 -0.09313 -0.00359 -0.00006 -0.02539 -0.48068 0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.02760 0.49970 -0.00037 -0.04754 -0.23958 0.00003 0.00004 -0.58681 0.01865 -0.18254 -0.80067 -0.00001 -0.00002 -0.00001 0.00358 -0.09311 0.00000 0.48050 -0.02540 0.00002 0.00000 0.00000 0.00055 0.00103 -0.00471 -0.04329 -0.00008 -0.00001 -0.02126 -0.00002 0.00000 0.89488 -0.37037 0.00008 -0.00033 -0.00023 0.00000 1.25741 -0.41609 -0.30163 -0.00017 0.00009 -0.29134 0.00003 -0.00004 -0.37674 -0.05546 -0.04827 0.00000 0.00000 0.00000 0.00001 0.13428 -0.00741 -0.00046 0.02389 -0.00474 0.00024 0.00040 0.05165 1.62501 1.51489 -0.34540 0.00005 -0.00001 0.00139 -0.82128 -0.03165 0.00034 0.06437 1.21864 0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00742 0.13432 -0.00010 0.00474 0.02388 0.00002 0.00002 -1.62396 0.05181 0.34537 1.51533 0.00006 -0.00003 -0.00010 0.03162 -0.82133 0.00000 -1.21839 0.06439 0.00002 0.00000 0.00000 -0.00012 -0.00076 0.01336 0.14151 0.11171 0.19443 0.07049 -0.10368 -0.13325 0.01736 -0.04888 0.13617 -0.07389 -0.04289 -0.05207 0.04136 -0.30348 0.55375 0.00682 0.01295 0.48420 -1.05818 0.60323 0.19544 0.03811 0.01142 -0.00041 0.00374 -0.00647 0.02409 0.06239 0.10854 0.05242 -0.13132 -0.16874 0.22114 -1.27874 1.66734 -0.90483 -0.25848 -0.31365 0.21609 -1.12564 -0.69727 0.22106 0.48760 -1.16545 1.79854 -1.02521 0.34500 -0.16827 0.03747 -0.00012 -0.00076 0.01336 0.14151 0.11287 -0.19368 0.07070 -0.06352 0.15643 0.01738 -0.04888 -0.13209 -0.08095 -0.02358 0.06321 0.04136 -0.30347 0.55373 0.00919 -0.01164 0.48421 1.05166 0.61454 0.19545 0.03811 0.01142 -0.00041 0.00374 -0.00647 0.02408 0.06304 -0.10811 0.05253 -0.08045 0.19809 0.22115 -1.27869 -1.61749 -0.99127 -0.14222 0.38080 0.21615 -1.12568 -0.69744 0.31054 -0.43562 -1.16548 -1.78743 -1.04443 0.34501 -0.16827 0.03747 -0.00012 -0.00076 0.01336 0.14155 -0.22388 -0.00063 0.07167 0.16722 -0.02318 0.01747 -0.04879 -0.00408 0.15485 0.06654 -0.01115 0.04134 -0.30351 0.55345 -0.01327 -0.00141 0.48381 0.00653 -1.21841 0.19553 0.03814 0.01142 -0.00041 0.00374 -0.00647 0.02409 -0.12491 -0.00034 0.05304 0.21169 -0.02935 0.22154 -1.27788 -0.04998 1.89780 0.40021 -0.06709 0.21610 -1.12583 -0.69560 -0.53368 -0.05154 -1.16482 -0.01110 2.07099 0.34509 -0.16831 0.03750 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S 1.13101 0.86142 1.01935 0.93501 1.06590 1.42057 1.42055 0.36217 0.52798 0.52796 1.17447 0.81446 0.76701 0.63722 0.61763 0.97955 0.97949 0.03224 0.19102 0.19107 0.51398 0.26735 0.51398 0.26734 0.51404 0.26723 Mulliken charges: 1 1 2 3 4 5 F C H H H -0.271914 -0.384162 0.218669 0.218675 0.218732 0.00000 -9.47042287e-01 4.26451591e-05 8.43194956e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4071 0.0001 0.0000 2.4071 -12.1767 -11.6409 -11.6416 -0.0001 0.0000 0.0000 -0.3569 0.1788 0.1781 -0.0001 0.0000 0.0000 4.6533 -0.7938 0.1409 1.1367 0.0013 0.0004 1.1370 0.7964 -0.1400 0.0000 -53.9002 -15.9411 -15.9431 0.0013 0.0000 0.8722 0.0000 -0.1531 -0.0001 -11.2022 -11.2022 -5.3140 0.0000 0.1534 -0.8692 0 -139.5885355 9.821E-9 1.004E-4 -0.2653793,0.1329317,0.1324476,-0.0000552,0.0000014,0.0000077 C01 [X(C1H3F1)] -0.9470423 0.0000426 0.0000084 @ 0.000094431 0.000024306 0.000000224 -0.000212986 0.000062964 0.000004953 0.000059714 -0.000095038 -0.000163650 0.000057156 -0.000111860 0.000151295 0.000001685 0.000119627 0.000007178 31.0091032 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000011638 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(CH3F)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 31.0091032 0 1 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27637.inp" -scrdir="/scratch/" chk=000011638-Freq.chk nprocshared=8 mem=31GB #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 000011638 1 2 3 4 5 19 12 1 1 1 18.9984033 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 1 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| 0.000213 0.000101 0.000433 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.656307e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 36.0104318035 26 60 26 9 9 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 31.0091032 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.453756 0.000000 2.085168 1.104222 0.000000 2.085125 1.104218 1.814403 0.000000 2.084785 1.104076 1.814452 1.814452 0.000000 CH3F C1 1 C1 1 C1 1 0 0 0 0 0 31.0091032 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 152.3171685 23.5741700 23.5740394 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= 171 NPrTT= 871 LenC2= 172 LenP2D= 785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 26 RedAO= T EigKep= 1.56D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 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= 26 26 26 26 26 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -139.566163701876 -139.574087040514 -0.007923338638 -139.587619339654 -0.013532299140 -139.587984798149 -0.000365458495 -139.588529345406 -0.000544547257 -139.588529812191 -0.000000466785 -139.588535380663 -0.000005568471 -139.588535382407 -0.000000001744 -139.588535382245 0.000000000162 -139.588535382506 -0.000000000261 -139.588535382507 -0.000000000001 -139.588535382507 0.000000000000 -139.588535383 12 1.389502844871e+02 -4.027572688138e+02 8.820801714073e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=942584. IVT= 20996 IEndB= 20996 NGot= 4160749568 MDV= 4160666797 LenX= 4160666797 LenY= 4160665680 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= 351 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 4160749488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=921480. 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= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 8.50D-16 5.56D-09 XBig12= 1.04D+01 2.56D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.50D-16 5.56D-09 XBig12= 2.25D+00 5.56D-01. 15 vectors produced by pass 2 Test12= 8.50D-16 5.56D-09 XBig12= 1.94D-02 8.86D-02. 14 vectors produced by pass 3 Test12= 8.50D-16 5.56D-09 XBig12= 1.44D-06 5.10D-04. 5 vectors produced by pass 4 Test12= 8.50D-16 5.56D-09 XBig12= 9.36D-10 1.19D-05. 1 vectors produced by pass 5 Test12= 8.50D-16 5.56D-09 XBig12= 6.15D-15 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 65 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 11.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 12.960 0.003 11.457 0.000 0.000 11.458 19.778 0.004 15.212 0.000 0.000 15.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT22.400S 2017-04-17T02:40:16.000+02:00 -24.23958 -9.96653 -1.05764 -0.63413 -0.41452 -0.41448 -0.41168 -0.27987 -0.27987 0.02627 0.11376 0.16676 0.16683 0.23265 0.23266 0.29285 0.66567 0.87204 0.87654 0.87658 0.93193 1.02682 1.02696 1.79354 22.43546 52.92641 1-A. Mulliken charges: 1 1 2 3 4 5 F C H H H -0.271915 -0.384161 0.218670 0.218673 0.218732 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 F C -0.271915 0.271915 0.00000 -9.47042219e-01 7.75840797e-05 7.29335975e-06 1.29600250e+01 2.72794127e-03 1.14567609e+01 2.07971220e-04 -1.99212187e-05 1.14578534e+01 -12.3540 -9.3080 -0.0012 -0.0004 0.0006 43.8781 954.9806 1110.1764 1110.3718 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 954.9806 1110.1763 1110.3715 1442.3511 1452.0270 1452.4000 2982.0041 3097.5521 3098.7489 9.2123 1.2307 1.2308 1.1228 1.0586 1.0587 1.0264 1.1066 1.1066 4.9500 0.8937 0.8941 1.3762 1.3150 1.3158 5.3774 6.2559 6.2607 63.0637 0.2033 0.2052 0.0236 8.6715 8.6847 34.8434 49.1959 49.1094 9 6 1 1 1 0.46 0.00 0.00 -0.64 0.00 0.00 -0.35 -0.04 -0.07 -0.35 -0.04 0.07 -0.35 0.08 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 -0.40 0.21 -0.05 -0.36 0.22 0.06 0.76 0.12 0.01 0.00 0.00 0.05 0.00 0.00 -0.13 -0.65 -0.06 0.16 0.67 0.05 0.15 -0.02 0.00 0.25 0.02 0.00 0.00 0.10 0.00 0.00 -0.54 0.10 0.17 -0.54 0.10 -0.17 -0.54 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.26 0.39 -0.09 0.27 -0.37 -0.08 0.00 -0.01 -0.74 0.00 0.01 0.00 0.00 0.07 0.00 -0.16 -0.52 0.38 -0.15 -0.53 -0.38 0.30 0.13 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.17 0.28 0.48 0.17 0.27 -0.48 0.17 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.21 -0.35 -0.57 0.21 0.35 -0.58 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.09 0.00 -0.12 -0.17 -0.34 -0.12 -0.17 0.35 0.24 -0.78 0.00 298.150 1.00000 1 2 3 4 5 9 6 1 1 1 18.99840 12.00000 1.00783 1.00783 1.00783 34.02188 11.84857 76.55587 76.55630 1.0 2.0E-5 0.0 -2.0E-5 1.0 -1.0E-5 0.0 1.0E-5 1.0 asymmetric 1 7.31006 1.13138 1.13137 152.31717 23.57417 23.57404 99891.8 1374.00 1597.29 1597.57 2075.22 2089.14 2089.68 4290.43 4456.68 4458.40 0.038047 0.040989 0.041933 0.015488 -139.550489 -139.547546 -139.546602 -139.573048 25.721 7.202 55.660 0.000 0.000 0.000 0.889 2.981 36.504 0.889 2.981 18.880 23.944 1.241 0.276 0.751849e-07 -7.123869 -16.403316 0.237905e+11 10.376403 23.892551 0.323131e-17 -17.490621 -40.273644 0.102247e+01 0.009651 0.022223 0.100000e+01 0.000000 0.000000 0.779996e+07 6.892093 15.869630 0.298304e+04 3.474659 8.000698 000011638 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4071 0.0002 0.0000 2.4071 -12.3221 -11.6409 -11.6416 0.0004 0.0000 0.0000 -0.4539 0.2273 0.2266 0.0004 0.0000 0.0000 3.5428 0.8084 0.0109 0.7851 -0.0006 -0.0001 0.7851 -0.8078 -0.0109 0.0000 -53.4048 -15.9409 -15.9431 0.0009 0.0001 -0.8591 0.0000 -0.0116 -0.0001 -11.1443 -11.1439 -5.3141 0.0001 0.0116 0.8588 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Virtual|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -139.5885354 2.078E-9 1.007E-4 0.0380468 0.0409893 C01 [X(C1H3F1)] -0.9470422 0.0000457 0.0000025 -0.7227425 0.0000668 -0.0000011 0.0000005 -0.2982228 -0.0000056 -0.0000014 -0.0000052 -0.2981637 0.7365176 -0.0001562 -0.0000126 -0.0000155 0.3675528 -0.0000051 -0.0000002 -0.0000069 0.3677223 -0.0046212 0.0262408 0.0522916 0.0433017 0.0531939 -0.1025534 0.0861767 -0.1024856 -0.0994977 -0.004609 0.032125 -0.0488847 0.0530095 0.0275117 0.1173895 -0.0805701 0.1173242 -0.073815 -0.004545 -0.0582764 -0.0033931 -0.0962963 -0.1500356 -0.0148254 -0.005605 -0.0148264 0.1037542 12.9600242|-0.0029043|11.4567683|-0.0004015|-0.0000879|11.4578466 0.29819384 0.00000457 0.03591527 0.00000329 0.00000240 0.03589217 -0.20731502 -0.00000244 -0.00000062 0.39324867 -0.00000937 -0.05154071 0.00000252 0.00009257 0.56225959 -0.00000293 0.00000223 -0.05157430 -0.00000172 0.00001484 0.56190697 -0.03028338 0.01339494 0.02666449 -0.06199569 0.02942669 0.05858015 0.07962000 -0.00034597 0.00373997 0.00196725 0.03212559 -0.09814472 -0.09669404 -0.03562936 0.09764791 -0.00068812 0.00198680 0.00670763 0.06396631 -0.09670480 -0.24210574 -0.07091512 0.10485321 0.25374589 -0.03028794 0.01639744 -0.02493149 -0.06198680 0.03601949 -0.05476074 0.00633122 -0.00414455 0.00686498 0.07961481 -0.00042277 0.00423675 -0.00225710 0.03932337 -0.12237468 0.11068626 -0.00332003 0.00715222 -0.01298714 -0.04361000 0.12392016 0.00064250 -0.00227502 0.00621026 -0.05979778 0.11069607 -0.21788258 -0.00729865 0.01591954 -0.01795402 0.06629315 -0.12002358 0.22748113 -0.03030750 -0.02979451 -0.00173567 -0.06195116 -0.06552937 -0.00381476 0.00632784 0.00799429 0.00077195 0.00632872 0.00802943 0.00016078 0.07960210 0.00077354 0.00764871 0.00028493 -0.07153909 -0.29019949 -0.01400929 -0.00387224 -0.01039539 0.00285193 -0.00466238 -0.01293446 -0.00431702 0.07930017 0.30588062 0.00004526 0.00028358 0.00276425 -0.00416619 -0.01400862 -0.05034434 -0.00703087 -0.02604596 -0.00039375 0.00653410 0.02458156 0.00214521 0.00461771 0.01518944 0.04582863 -0.00009442 -0.00002316 -0.00000487 0.00021331 -0.00006510 -0.00000129 -0.00006086 0.00009474 0.00016471 -0.00005527 0.00011267 -0.00015150 -0.00000276 -0.00011915 -0.00000706 0.000094417 0.000023160 0.000004868 -0.000213314 0.000065102 0.000001289 0.000060863 -0.000094742 -0.000164710 0.000055274 -0.000112674 0.000151497 0.000002761 0.000119154 0.000007056 31.0091032 AuxInfo=1/0/N:2,1/rA:5FCHHH/rB:s1;s2;s2;s2;/rC:;;;;;