Gaussian 09 GINC-KIMIK2033 CBGUSER 000238429 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.11170959999987 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,6,10,7,9,11,1,2,3,4,5/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1/rA:25FFFO1O1CC3CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s5s6;s7;s1s2s3s9;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27021.inp" -scrdir="/scratch/" chk=000238429.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238429 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 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 6 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 11 11 11 7 9 7 8 9 17 10 18 19 20 11 12 13 14 21 15 22 16 23 16 24 25 1.3399 1.3403 1.3353 1.2039 1.1958 1.5443 1.5286 1.5122 1.1227 1.4933 1.0997 1.0957 1.1027 1.5708 1.4015 1.4015 1.3969 1.0892 1.398 1.0916 1.3998 1.0896 1.3983 1.0897 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 7 8 8 9 4 4 6 6 6 6 18 18 19 5 5 6 7 7 12 1 1 1 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 17 9 17 17 6 10 10 18 19 20 19 20 20 6 11 11 12 13 13 2 3 9 3 9 9 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 110.8661 111.2461 106.1922 108.1857 108.6329 111.7053 121.3189 123.6285 115.0387 111.9073 112.2511 110.3568 108.2859 106.0151 107.7438 126.8301 118.1105 115.0405 120.757 118.8799 120.3484 104.6379 104.8202 114.3471 104.8372 114.074 113.1124 119.6656 120.5635 119.767 119.7009 120.0284 120.2706 120.0953 119.9082 119.9965 120.0418 119.8477 120.1103 120.1406 119.8961 119.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 9 9 17 17 7 7 7 9 9 9 17 17 17 7 7 8 8 17 17 4 4 6 6 5 5 5 6 6 6 7 7 13 13 7 7 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 24 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 10 4 10 4 10 18 19 20 18 19 20 18 19 20 5 11 5 11 5 11 12 13 12 13 1 2 3 1 2 3 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 14.5853 -166.7236 135.0207 -46.2883 -103.2376 75.4535 69.4362 -168.5638 -48.3636 -52.8006 69.1994 -170.6004 -174.2385 -52.2385 67.9617 -47.6402 133.9849 74.3636 -104.0113 -166.1163 15.5089 119.8583 -58.7514 -58.7988 122.5915 -122.2395 117.3645 -2.3465 56.2858 -64.1102 176.1788 -179.2281 0.0483 -0.6388 178.6376 179.6415 -0.5038 1.026 -179.1194 -0.1005 179.9742 -179.3826 0.692 -0.6737 179.475 179.472 -0.3793 0.45 -179.6539 -179.6247 0.2714 -0.0604 -179.9564 179.7905 -0.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6030 LenP2D= 20547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.95D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00183 0.00358 0.00618 0.00923 0.01745 0.02053 0.02084 0.02097 0.02108 0.02112 0.02115 0.02130 0.02149 0.02991 0.03384 0.04752 0.05357 0.05567 0.05815 0.06457 0.10036 0.11119 0.15327 0.15520 0.15914 0.15999 0.16000 0.16007 0.16028 0.16124 0.17369 0.18242 0.21100 0.21974 0.22012 0.22320 0.23447 0.24650 0.25171 0.25396 0.25650 0.26058 0.28391 0.29290 0.31304 0.31540 0.32739 0.33480 0.33698 0.33886 0.34341 0.34640 0.34796 0.34854 0.34863 0.35174 0.40919 0.41688 0.42243 0.45526 0.45745 0.45903 0.46420 0.52229 0.54422 0.57360 0.95336 1.05992 RFO step: Lambda=-2.66044218D-08. 1 2 3 0.00129492 0.00000169 0.00000000 0.00000161 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.67824 2.69194 2.62958 2.38167 2.35427 2.95268 2.94187 2.88186 2.09219 2.83015 2.08163 2.08346 2.08281 2.96751 2.68585 2.68894 2.66667 2.06798 2.65920 2.06878 2.67214 2.06936 2.67712 2.06950 2.07042 1.92565 1.93552 1.90293 1.89373 1.90152 1.90409 2.08274 2.11795 2.08245 1.92252 1.93964 1.90146 1.91440 1.87966 1.90504 2.18672 2.07669 2.01823 2.14807 2.05468 2.08037 1.85283 1.88141 1.93432 1.87513 1.93921 1.97541 2.09844 2.11401 2.07062 2.10271 2.06333 2.11714 2.09708 2.09078 2.09532 2.09428 2.09408 2.09483 2.09346 2.09404 2.09568 -0.08166 3.04953 2.01705 -1.13494 -2.16929 0.96190 1.06154 -3.09628 -0.99665 -1.06212 1.06325 -3.12030 -3.13317 -1.00780 1.09183 -0.67742 2.52479 1.44018 -1.64080 -2.77357 0.42864 2.98172 -0.14728 -0.14925 3.00493 -2.03381 2.19376 0.08226 1.05122 -1.00439 -3.11590 -3.13323 -0.00788 -0.00440 3.12094 3.13753 -0.00850 0.00803 -3.13801 -0.00125 3.13852 -3.12699 0.01278 -0.00597 3.13373 3.14020 -0.00328 0.00337 -3.13877 -3.13640 0.00465 0.00024 -3.14081 -3.13946 0.00267 0.00004 0.00000 -0.00009 0.00000 0.00005 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00020 0.00005 0.00003 -0.00003 0.00006 -0.00017 0.00004 -0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00022 -0.00002 -0.00016 -0.00013 0.00013 -0.00005 -0.00001 0.00006 0.00006 -0.00006 -0.00009 0.00002 -0.00007 0.00013 -0.00005 0.00001 0.00005 0.00005 -0.00001 -0.00004 -0.00004 -0.00005 0.00023 0.00019 -0.00034 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00012 -0.00012 0.00003 -0.00021 0.00031 0.00008 0.00088 0.00091 0.00099 0.00074 0.00077 0.00084 0.00075 0.00078 0.00085 0.00037 0.00021 0.00035 0.00019 0.00018 0.00002 -0.00005 -0.00002 0.00019 0.00022 -0.00216 -0.00203 -0.00204 -0.00201 -0.00189 -0.00190 0.00001 0.00011 -0.00002 0.00008 -0.00006 -0.00005 -0.00003 -0.00003 0.00007 0.00001 -0.00002 -0.00008 0.00003 0.00003 0.00002 0.00003 -0.00007 -0.00011 -0.00001 -0.00005 0.00002 0.00006 0.00002 0.00006 0.00006 0.00005 -0.00006 -0.00001 0.00004 -0.00004 0.00006 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00007 0.00007 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00008 -0.00004 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00006 -0.00006 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00009 -0.00001 -0.00015 -0.00006 0.00045 0.00042 0.00044 0.00043 0.00040 0.00043 0.00050 0.00047 0.00050 0.00006 -0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00025 0.00038 0.00015 0.00029 -0.00100 -0.00099 -0.00091 -0.00092 -0.00091 -0.00083 0.00010 -0.00003 -0.00003 -0.00017 0.00001 -0.00007 0.00014 0.00005 -0.00011 0.00000 0.00002 0.00013 -0.00011 -0.00008 -0.00002 0.00001 0.00014 0.00013 0.00004 0.00002 -0.00004 -0.00002 -0.00006 -0.00005 0.00013 0.00002 -0.00026 0.00004 0.00006 -0.00007 0.00012 -0.00013 0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00024 0.00001 -0.00016 -0.00010 0.00006 0.00002 -0.00005 0.00003 0.00001 -0.00006 -0.00008 0.00003 -0.00005 0.00015 0.00004 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00006 -0.00003 0.00030 0.00013 -0.00038 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00013 -0.00007 -0.00021 0.00016 0.00001 0.00133 0.00133 0.00143 0.00117 0.00117 0.00127 0.00125 0.00125 0.00135 0.00043 0.00019 0.00041 0.00018 0.00023 0.00000 0.00019 0.00036 0.00034 0.00050 -0.00316 -0.00303 -0.00295 -0.00293 -0.00281 -0.00273 0.00011 0.00007 -0.00005 -0.00009 -0.00005 -0.00013 0.00011 0.00003 -0.00004 0.00001 0.00000 0.00005 -0.00008 -0.00005 0.00000 0.00004 0.00007 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00004 0.00001 2.67836 2.69196 2.62932 2.38171 2.35433 2.95261 2.94199 2.88173 2.09222 2.83010 2.08165 2.08344 2.08280 2.96754 2.68585 2.68894 2.66665 2.06798 2.65919 2.06878 2.67215 2.06936 2.67712 2.06951 2.07042 1.92560 1.93576 1.90294 1.89356 1.90142 1.90414 2.08277 2.11789 2.08248 1.92253 1.93957 1.90138 1.91443 1.87961 1.90519 2.18676 2.07666 2.01824 2.14810 2.05465 2.08037 1.85276 1.88137 1.93462 1.87526 1.93884 1.97545 2.09844 2.11401 2.07063 2.10271 2.06331 2.11716 2.09708 2.09078 2.09532 2.09428 2.09408 2.09482 2.09346 2.09405 2.09568 -0.08164 3.04940 2.01699 -1.13515 -2.16913 0.96191 1.06286 -3.09495 -0.99522 -1.06095 1.06442 -3.11903 -3.13192 -1.00655 1.09318 -0.67699 2.52498 1.44059 -1.64062 -2.77334 0.42863 2.98191 -0.14693 -0.14891 3.00543 -2.03697 2.19074 0.07931 1.04829 -1.00719 -3.11863 -3.13311 -0.00781 -0.00445 3.12085 3.13749 -0.00863 0.00814 -3.13798 -0.00129 3.13853 -3.12699 0.01283 -0.00605 3.13368 3.14021 -0.00324 0.00344 -3.13875 -3.13637 0.00462 0.00023 -3.14077 -3.13951 0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.006660 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.299796e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 6 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 11 11 11 7 9 7 8 9 17 10 18 19 20 11 12 13 14 21 15 22 16 23 16 24 25 1.4173 1.4245 1.3915 1.2603 1.2458 1.5625 1.5568 1.525 1.1071 1.4977 1.1016 1.1025 1.1022 1.5703 1.4213 1.4229 1.4111 1.0943 1.4072 1.0947 1.414 1.0951 1.4167 1.0951 1.0956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 7 8 8 9 4 4 6 6 6 6 18 18 19 5 5 6 7 7 12 1 1 1 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 6 6 6 6 6 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 9 9 17 17 7 7 7 9 9 9 17 17 17 7 7 8 8 17 17 4 4 6 6 5 5 5 6 6 6 7 7 13 13 7 7 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 10 4 10 4 10 18 19 20 18 19 20 18 19 20 5 11 5 11 5 11 12 13 12 13 1 2 3 1 2 3 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 -4.6787 174.7253 115.5686 -65.0274 -124.291 55.113 60.8215 -177.4039 -57.1037 -60.8549 60.9197 -178.7801 -179.5175 -57.7429 62.5572 -38.8132 144.66 82.5161 -94.0107 -158.9141 24.5591 170.8399 -8.4387 -8.5516 172.1698 -116.5286 125.6934 4.7129 60.2307 -57.5472 -178.5277 -179.5206 -0.4518 -0.2521 178.8167 179.7674 -0.4871 0.4599 -179.7946 -0.0715 179.8242 -179.1633 0.7324 -0.3422 179.5495 179.9203 -0.188 0.193 -179.8381 -179.7024 0.2664 0.0136 -179.9552 -179.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.11170959999987 AuxInfo=1/0/N:8,16,14,15,12,13,6,10,7,9,11,1,2,3,4,5/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1/rA:25FFFO1O1CC3CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s5s6;s7;s1s2s3s9;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.121217 0.000000 2.119848 2.120396 0.000000 5.425283 5.169710 5.933405 0.000000 3.345804 3.314220 2.664448 3.857789 0.000000 3.024292 3.084614 3.771394 2.401409 2.425769 0.000000 4.479320 4.007552 4.843820 1.203883 2.984522 1.544250 0.000000 3.448230 4.277630 4.543957 2.760983 3.098131 1.528587 2.530385 0.000000 2.449159 2.445732 2.428424 3.533041 1.195754 1.512183 2.522664 2.462947 0.000000 4.940720 3.814499 4.815921 2.381302 3.226805 2.562560 1.493323 3.877474 2.933096 0.000000 1.339932 1.340316 1.335301 4.886069 2.380622 2.600960 3.798857 3.489925 1.570828 3.955699 0.000000 4.901358 3.340208 4.839090 3.454461 4.008110 3.140473 2.516921 4.610955 3.454205 1.401516 3.951753 0.000000 5.932308 4.777884 5.390164 3.046772 3.508438 3.645163 2.493180 4.792535 3.679337 1.401524 4.806042 2.431754 0.000000 5.857339 3.992865 5.417620 4.669175 4.847616 4.452675 3.794134 5.947413 4.483273 2.419440 4.787762 1.396938 2.801078 0.000000 6.737675 5.247887 5.907984 4.379933 4.440317 4.820109 3.779797 6.088383 4.655144 2.420808 5.507831 2.802414 1.398013 2.424948 0.000000 6.704288 4.908777 5.919722 5.042909 5.029459 5.147160 4.285648 6.576925 4.993976 2.792517 5.499187 2.423198 2.422205 1.399788 1.398320 0.000000 2.832300 2.729076 3.958614 2.982253 3.306688 1.122704 2.147583 2.166489 2.191556 2.908107 2.640527 2.990654 4.208262 4.317913 5.232650 5.276665 0.000000 4.008681 4.878226 4.732979 2.957228 2.867384 2.190968 2.878145 1.099716 2.672962 4.174853 3.910874 5.140010 4.800919 6.400400 6.131313 6.821446 3.100282 0.000000 2.933694 4.256404 4.393961 3.820101 3.550433 2.192155 3.492387 1.095691 2.809263 4.733194 3.384330 5.274669 5.717031 6.592647 6.949490 7.326063 2.477694 1.779337 0.000000 4.354025 5.063206 5.582053 2.493658 4.062703 2.173766 2.689091 1.102709 3.427464 4.158492 4.450479 4.890426 5.109856 6.272040 6.444994 6.938191 2.555809 1.759110 1.775655 0.000000 4.481515 3.018954 4.830579 3.656379 4.358451 2.994969 2.740905 4.409162 3.533060 2.168665 3.774627 1.089211 3.421218 2.156072 3.891550 3.408555 2.463585 5.139724 4.920347 4.622519 0.000000 6.310020 5.458137 5.766386 2.934721 3.497617 3.870287 2.693567 4.729325 3.905292 2.164992 5.239476 3.419928 1.091631 3.892674 2.164411 3.413223 4.645139 4.506395 5.720267 5.016481 4.322537 0.000000 6.186365 4.189611 5.811319 5.560188 5.668750 5.161593 4.672298 6.669016 5.189901 3.407734 5.210568 2.157863 3.890616 1.089552 3.411671 2.161367 4.824990 7.225981 7.207463 6.982453 2.480993 4.982201 0.000000 7.612496 6.176680 6.603967 5.123531 5.037930 5.716476 4.650223 6.889336 5.449901 3.408619 6.348402 3.892138 2.158325 3.412840 1.089724 2.161402 6.228495 6.796063 7.778441 7.255276 4.981267 2.490646 4.311921 0.000000 7.560149 5.658715 6.622263 6.114567 5.942432 6.204208 5.375822 7.648079 5.960318 3.882693 6.335137 3.409897 3.409763 2.160818 2.160214 1.090184 6.295285 7.881178 8.371951 8.025559 4.306479 4.313520 2.487889 2.489484 0.000000 0.7491967 0.4161894 0.3267877 -10.16099 -10.04363 -10.01602 -9.95315 -9.93276 -9.92818 -9.92449 -9.92304 -9.92267 -9.92155 -9.91141 -1.26093 -1.15604 -1.15177 -1.04634 -1.01476 -0.80795 -0.77085 -0.71446 -0.69996 -0.68905 -0.63073 -0.60462 -0.57554 -0.56949 -0.55461 -0.55005 -0.52138 -0.50365 -0.47670 -0.44980 -0.43906 -0.43165 -0.42835 -0.42022 -0.41837 -0.41284 -0.39676 -0.39478 -0.39037 -0.38151 -0.37543 -0.37153 -0.36340 -0.36008 -0.35245 -0.34407 -0.34173 -0.33299 -0.32102 -0.25869 -0.24954 -0.24780 -0.22983 -0.12096 -0.09278 -0.05385 -0.04513 0.05810 0.05917 0.07983 0.08522 0.09249 0.10048 0.11269 0.11991 0.12506 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4.672128 7.229632 6.427752 3.448464 7.518094 3.925223 2.172489 3.443177 1.095134 2.181484 6.289784 7.302095 8.186067 7.270312 5.019222 2.523288 4.348814 0.000000 8.348335 6.445904 7.560312 6.146095 6.584381 6.382043 5.429104 7.834729 6.498772 3.932691 7.113028 3.440394 3.437982 2.179031 2.182413 1.095621 6.290717 8.152264 8.578906 8.020332 4.330187 4.355368 2.509920 2.513676 0.000000 0.8317818 0.3503429 0.2810571 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= 174 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5960 LenP2D= 20178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -873.170305913444 -873.036712740974 0.133593172469 -873.417628945431 -0.380916204457 -873.478174772383 -0.060545826952 -873.502740594165 -0.024565821782 -873.504197763055 -0.001457168890 -873.504339934470 -0.000142171416 -873.504367312346 -0.000027377875 -873.504369136540 -0.000001824194 -873.504539919335 -0.000170782796 -873.504540557316 -0.000000637981 -873.504540350294 0.000000207023 -873.504540770067 -0.000000419773 -873.504540789738 -0.000000019671 -873.504540791239 -0.000000001502 -873.504540791346 -0.000000000106 -873.504540791325 0.000000000021 -873.504540791335 -0.000000000010 -873.504540791 18 8.708155879849e+02 -4.321698762828e+03 1.442718181854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.39839138e-01 2.61395128e-01 -5.75775100e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.057029280 -0.033487686 -0.034970198 0.047720606 0.034445283 -0.045022921 -0.009961303 0.024875549 0.062686011 0.023568547 -0.073567506 -0.008582425 0.021026273 -0.018070976 0.075589852 -0.004195660 0.002005696 -0.010743755 -0.017963403 0.065048988 0.007824189 -0.006536296 -0.014532771 -0.002950998 -0.020739642 0.023318831 -0.073308598 -0.001887602 -0.008282938 -0.000810190 0.016199164 -0.021798635 0.016196594 -0.007083884 0.002995660 -0.004988987 0.004177921 -0.007471887 0.006404335 0.001301576 0.008485021 -0.006276284 0.005295561 -0.002608090 0.008696713 0.007017441 0.009344792 0.000906203 -0.000403693 0.000160826 0.009261982 0.001289099 0.000855970 0.003279928 -0.004661672 0.002776419 -0.000478775 0.001778150 0.001344671 -0.001316429 -0.002980846 0.000765599 -0.003462706 -0.000569247 -0.002036977 0.000959972 0.000273529 0.002789236 -0.002588287 0.002080390 -0.000091256 0.003065591 0.002284272 0.002736180 0.000629181 0.075589852 0.023511028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.537483705426 -873.537544635898 -0.000060930472 -873.537544331693 0.000000304205 -873.537545096396 -0.000000764703 -873.537545123228 -0.000000026832 -873.537545171490 -0.000000048262 -873.537545171648 -0.000000000158 -873.537545171704 -0.000000000055 -873.537545171728 -0.000000000024 -873.537545171744 -0.000000000017 -873.537545172 10 8.695550344669e+02 -4.258077609885e+03 1.411759246790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.333677 -24.331905 -24.331902 -18.818685 -18.778033 -10.175683 -10.051316 -10.014331 -9.958073 -9.940731 -9.935237 -9.934084 -9.930773 -9.929271 -9.928487 -9.912816 -1.218424 -1.143303 -1.139374 -1.018039 -0.975010 -0.802586 -0.766114 -0.713074 -0.699799 -0.695053 -0.627327 -0.601306 -0.575008 -0.564543 -0.544642 -0.543646 -0.517209 -0.494023 -0.478936 -0.448149 -0.430981 -0.426324 -0.424212 -0.416610 -0.413777 -0.407283 -0.397490 -0.388635 -0.386707 -0.385237 -0.379761 -0.371533 -0.368904 -0.353977 -0.351602 -0.340263 -0.334718 -0.331709 -0.319787 -0.259830 -0.253161 -0.249746 -0.227605 -0.135950 -0.115314 -0.060362 -0.027363 0.007982 0.024124 0.041713 0.073428 0.078893 0.083770 0.096911 0.110306 0.113652 0.122094 0.136479 0.140799 0.145525 0.155651 0.162802 0.174299 0.186195 0.194786 0.197869 0.206966 0.231496 0.233796 0.245710 0.253146 0.261713 0.264012 0.281450 0.282797 0.296857 0.300639 0.315246 0.328365 0.330118 0.338812 0.348466 0.356708 0.362329 0.363427 0.377823 0.382163 0.392367 0.398837 0.407613 0.413920 0.445829 0.451526 0.458020 0.468534 0.486619 0.496106 0.507166 0.516214 0.575047 0.577021 0.595070 0.599301 0.618316 0.648975 0.672217 0.680047 0.703771 0.713460 0.726548 0.746506 0.774918 0.790422 0.829021 0.840501 0.854309 0.879247 0.895202 0.902369 0.922413 0.937078 0.943718 0.955419 0.972478 0.983887 1.003267 1.024544 1.048900 1.060499 1.091769 1.109452 1.114892 1.131136 1.143470 1.163325 1.193613 1.245266 1.299705 1.339348 1.408340 1.484691 1.632069 1.696991 1.772387 1.850831 2.141520 22.226165 22.334122 22.439139 22.488954 22.532922 22.574190 22.593440 22.640004 22.655650 22.667263 22.757202 41.488933 41.529815 52.876116 52.914410 53.020701 37.166994 37.166039 37.167114 29.116128 29.116642 15.964151 15.954866 15.955595 15.955302 15.953412 15.954033 15.955964 15.955450 15.955416 15.954520 15.956332 3.299859 3.866824 3.879577 2.682406 2.631711 1.516603 1.617844 1.710750 1.665173 2.208800 1.554341 2.161847 1.646100 1.617443 2.717045 2.626297 1.637388 1.384629 1.396564 1.412710 1.983452 1.889856 1.776866 3.036000 2.731024 1.756148 1.447610 2.903817 2.599982 2.648550 2.452829 3.430573 1.581865 1.333343 1.658583 1.321986 1.446039 1.510685 1.464530 2.444930 1.267006 1.247008 2.362962 2.338900 1.816793 1.402644 1.737601 3.574821 3.586856 3.107140 1.657955 1.264337 1.738084 1.340327 2.051777 1.199332 1.239291 1.676453 1.630208 1.379171 1.371807 1.402244 1.654898 1.468671 1.137739 1.343611 1.274594 1.507146 1.581551 1.525991 1.558682 1.787682 1.446664 1.380975 1.690200 1.649970 1.375146 1.840346 1.764383 1.723372 1.765349 1.886801 1.421573 1.779859 1.814762 2.092448 1.772243 1.787145 2.085389 2.060836 2.088613 2.706343 1.699051 2.354407 2.160801 2.190684 2.222217 1.995212 2.333755 2.289220 2.321848 2.271122 2.797810 2.480053 2.372478 2.632710 2.738872 2.564420 2.771947 2.824961 3.160885 2.751454 2.556052 2.737571 2.759975 2.867827 2.898480 2.935448 3.012272 3.189807 3.152520 2.990849 2.901435 3.072408 2.983968 3.052565 3.113540 3.094726 3.081839 2.683072 2.973597 2.856079 3.085987 3.068749 2.989050 2.819980 2.845740 2.783783 2.951609 3.074354 2.979300 5.140748 5.212386 6.248968 6.380745 6.436506 57.407427 57.401865 57.392484 57.411815 57.405618 57.405682 57.402137 57.385131 57.391231 57.395895 57.381299 105.843487 105.842949 135.441681 135.436365 135.433262 8.695550344669D+02 PT2469.700S 2018-01-11T13:40:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O O C C C C C C C C C C C H H H H H H H H H -0.131944 -0.130774 -0.113686 -0.119619 -0.083476 -0.276656 0.045548 -0.730298 0.077438 0.362539 0.285836 -0.388132 -0.358324 -0.227468 -0.227510 -0.228346 0.274311 0.251484 0.242570 0.262183 0.238057 0.257211 0.240259 0.239827 0.238969 0.00000 -10.17568 -10.05132 -10.01433 -9.95807 -9.94073 -9.93524 -9.93408 -9.93077 -9.92927 -9.92849 -9.91282 -1.21842 -1.14330 -1.13937 -1.01804 -0.97501 -0.80259 -0.76611 -0.71307 -0.69980 -0.69505 -0.62733 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13104 0.86123 1.03216 0.91323 1.22165 1.35351 1.32944 0.39166 0.46898 0.45391 1.13104 0.86124 1.03059 0.91457 1.33653 1.31341 1.25573 0.46442 0.44669 0.41504 1.13104 0.86119 1.03535 0.90433 1.35784 1.27581 1.27497 0.46111 0.41152 0.41000 1.13255 0.85912 0.97895 0.86768 1.31215 1.07971 0.96958 0.41697 0.22909 0.34177 1.13260 0.85902 0.98863 0.86019 1.09702 1.17805 1.07332 0.36137 0.37787 0.18380 1.17427 0.81397 0.72259 0.64563 0.86376 0.88210 0.90421 0.09140 0.08864 0.14183 1.17465 0.81371 0.79039 0.38204 0.89788 0.86435 0.68799 0.05351 0.04135 0.16558 1.17424 0.81428 0.72512 0.72294 0.90612 0.84943 0.95134 0.18852 0.12662 0.23606 1.17465 0.81383 0.79730 0.37031 0.76713 0.81174 0.87469 0.12892 0.11296 0.02238 1.17436 0.81386 0.75348 0.45746 0.89530 0.89431 0.81846 -0.08823 -0.18151 0.13029 1.17494 0.81365 0.82262 0.34272 0.76403 0.78519 0.71943 0.08217 0.08473 0.08166 1.17439 0.81395 0.75341 0.58067 0.92505 0.89715 0.78786 0.16281 0.04285 0.22180 1.17441 0.81400 0.75654 0.56188 0.88892 0.94087 0.77212 0.05967 0.18011 0.20285 1.17441 0.81411 0.75541 0.53115 0.89280 0.92316 0.79073 -0.00394 0.16404 0.20364 1.17441 0.81413 0.75567 0.53534 0.92077 0.89640 0.78906 0.14608 -0.01627 0.21101 1.17445 0.81412 0.76034 0.53670 0.91013 0.91164 0.76825 0.10012 0.07001 0.17537 0.50797 0.21585 0.50653 0.23920 0.50916 0.25506 0.50653 0.24499 0.51630 0.23034 0.50997 0.21130 0.51477 0.24769 0.51477 0.24724 0.51478 0.24708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O O C C C C C C C C C C C H H H H H H H H H -0.156796 -0.169252 -0.123159 -0.187561 -0.111870 -0.328408 0.128558 -0.694660 0.126106 0.332228 0.328854 -0.359930 -0.351368 -0.245510 -0.226595 -0.221131 0.276187 0.254272 0.235782 0.248481 0.253360 0.278730 0.237539 0.237995 0.238147 0.00000 9.04825864e-01 4.24238075e-01 -8.55060725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2998 1.0783 -2.1733 3.3430 -84.4643 -93.9060 -95.5691 10.1095 4.5211 0.5348 6.8488 -2.5928 -4.2560 10.1095 4.5211 0.5348 64.5333 35.4036 3.6526 3.4005 2.3728 21.0008 1.7612 -3.3052 -4.6854 -5.4857 -2924.8908 -1251.7275 -385.4303 31.9613 -20.6262 23.3939 27.0681 -81.6957 29.2307 -674.2587 -606.8658 -258.1523 -6.1217 -34.9842 -19.7655 0 -873.5375452 3.182E-9 2.27E-5 5.0919243,-1.9276992,-3.1642251,7.5161735,3.3612962,0.3975999 C01 [X(C11H9F3O2)] 0.9048259 0.4242381 -0.8550607 @ -0.000034097 -0.000009631 -0.000024490 0.000010331 -0.000010117 -0.000000350 0.000030401 -0.000062501 -0.000055648 0.000008328 0.000003845 -0.000002435 -0.000000721 0.000010353 0.000046546 0.000034004 0.000032484 0.000012472 -0.000027123 -0.000016435 -0.000002488 -0.000018485 -0.000017151 -0.000008728 0.000023372 -0.000038267 -0.000054152 -0.000000641 0.000010099 0.000001134 -0.000026058 0.000093536 0.000083810 0.000002100 0.000001119 0.000007769 -0.000000628 -0.000003770 -0.000012331 -0.000003155 -0.000003882 -0.000002070 -0.000003506 -0.000002397 0.000002439 0.000001877 0.000000222 0.000003683 -0.000006491 0.000004171 -0.000003727 -0.000003212 0.000002515 0.000001245 0.000002355 0.000009539 -0.000000527 0.000009959 0.000003342 0.000007308 0.000001112 0.000001129 -0.000004505 -0.000001006 -0.000003435 0.000001062 -0.000000244 -0.000000052 0.000002185 0.000000807 -0.000003011 0.000000018 0.000000722 -0.000001705 0.000001781 221.11170959999987 AuxInfo=1/0/N:8,16,14,15,12,13,6,10,7,9,11,1,2,3,4,5/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1/rA:25FFFO1O1CC3CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s5s6;s7;s1s2s3s9;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000238429 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9F3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.11170959999987 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,6,10,7,9,11,1,2,3,4,5/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1/rA:25FFFO1O1CC3CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s5s6;s7;s1s2s3s9;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27184.inp" -scrdir="/scratch/" chk=000238429-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 000238429 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 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000037 0.020529 0.006570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.466685e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.2257522640 178 420 178 59 59 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.11170959999987 AuxInfo=1/0/N:8,16,14,15,12,13,6,10,7,9,11,1,2,3,4,5/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1/rA:25FFFO1O1CC3CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s5s6;s7;s1s2s3s9;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271922 0.000000 2.269464 2.270140 0.000000 5.421826 5.300349 5.929800 0.000000 3.376896 3.444413 2.730143 3.645426 0.000000 3.051498 3.036517 3.841831 2.441141 2.464334 0.000000 4.567844 4.118730 4.937822 1.260325 2.950118 1.562493 0.000000 3.255939 4.142549 4.594730 2.746591 3.213004 1.556771 2.560319 0.000000 2.461156 2.471123 2.474404 3.465197 1.245825 1.525015 2.543012 2.501208 0.000000 5.292852 4.175588 5.204889 2.407359 3.494476 2.641181 1.497653 3.959715 3.198155 0.000000 1.417263 1.424515 1.391512 4.913326 2.431896 2.619896 3.890244 3.428980 1.570338 4.318393 0.000000 5.019178 3.369550 4.720676 3.699598 3.774103 3.049086 2.566389 4.571152 3.285638 1.421292 3.919026 0.000000 6.670441 5.544425 6.428778 2.826473 4.471979 3.923809 2.500099 5.057208 4.447727 1.422925 5.660388 2.453132 0.000000 6.215905 4.300569 5.618538 4.859580 4.888263 4.458532 3.849524 5.980155 4.556020 2.455823 5.030845 1.411142 2.826009 0.000000 7.608224 6.152061 7.110143 4.231794 5.441130 5.094347 3.804185 6.356695 5.450276 2.456821 6.476420 2.830093 1.407188 2.450804 0.000000 7.415217 5.633208 6.759396 5.074869 5.619577 5.312361 4.333586 6.748607 5.497018 2.837072 6.212728 2.448572 2.445457 1.414036 1.416670 0.000000 2.960088 2.569264 3.997401 3.170894 3.303045 1.107137 2.189803 2.183730 2.157813 2.880219 2.644265 2.888823 4.250966 4.247390 5.267444 5.268115 0.000000 3.831644 4.837592 4.848883 2.669769 3.025888 2.195121 2.808016 1.101553 2.749852 4.255225 3.902854 5.059496 5.167886 6.435334 6.517790 7.062797 3.098746 0.000000 2.589674 3.994385 4.332787 3.843522 3.589613 2.208328 3.528502 1.102518 2.765554 4.818675 3.200785 5.198260 6.020132 6.600908 7.262763 7.513860 2.521548 1.802012 0.000000 4.128422 4.851326 5.605700 2.662940 4.189556 2.180021 2.759280 1.102178 3.456282 4.161195 4.359983 4.884500 5.133112 6.260050 6.453962 6.936760 2.519677 1.779421 1.796558 0.000000 4.123088 2.333071 3.973796 4.066028 3.578503 2.700999 2.822273 4.226148 2.817928 2.196709 3.082040 1.094325 3.454756 2.160809 3.924114 3.430274 2.285914 4.861825 4.646568 4.634082 0.000000 7.121957 6.288657 7.010333 2.468162 4.753118 4.211774 2.661949 5.063981 4.845741 2.167114 6.219367 3.435255 1.094751 3.920510 2.186199 3.446815 4.706788 5.003116 6.112558 5.039048 4.349907 0.000000 6.378075 4.249202 5.666894 5.827956 5.452400 5.090654 4.736575 6.633880 5.044666 3.446520 5.197738 2.173951 3.921057 1.095056 3.443712 2.179352 4.724449 7.170666 7.121301 6.960752 2.479767 5.015537 0.000000 8.650524 7.238326 8.110059 4.883765 6.311614 6.058196 4.672127 7.229632 6.427752 3.448463 7.518094 3.925222 2.172489 3.443177 1.095134 2.181484 6.289784 7.302095 8.186067 7.270313 5.019222 2.523288 4.348813 0.000000 8.348336 6.445904 7.560313 6.146096 6.584381 6.382043 5.429104 7.834729 6.498772 3.932691 7.113028 3.440395 3.437982 2.179032 2.182414 1.095621 6.290717 8.152264 8.578907 8.020333 4.330187 4.355368 2.509920 2.513676 0.000000 C11H9F3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.11170959999987 AuxInfo=1/0/N:8,16,14,15,12,13,6,10,7,9,11,1,2,3,4,5/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1/rA:25FFFO1O1CC3CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s5s6;s7;s1s2s3s9;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8317818 0.3503429 0.2810571 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= 6555 NPrTT= 34293 LenC2= 5960 LenP2D= 20178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -873.185931976386 -872.360509278449 0.825422697937 -872.925637767516 -0.565128489066 -871.980258202845 0.945379564671 -873.516991918734 -1.536733715889 -873.528096162459 -0.011104243725 -873.536823444239 -0.008727281780 -873.537481147700 -0.000657703461 -873.537528444665 -0.000047296965 -873.537544018811 -0.000015574145 -873.537548869315 -0.000004850504 -873.537562376386 -0.000013507071 -873.537562066261 0.000000310125 -873.537562732688 -0.000000666427 -873.537562735503 -0.000000002815 -873.537562773635 -0.000000038131 -873.537562776794 -0.000000003160 -873.537562777074 -0.000000000280 -873.537562777101 -0.000000000027 -873.537562777057 0.000000000044 -873.537562777 20 8.695548839466e+02 -4.258077217939e+03 1.411759018951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781503. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 3.15D+02 1.10D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 1.19D+02 1.94D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 3.66D-01 7.33D-02. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 3.18D-04 3.40D-03. 63 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 4.55D-08 2.79D-05. 10 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 8.50D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 3.15D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.524 15.901 136.586 -10.533 5.577 81.759 253.790 24.482 294.376 -30.261 24.574 162.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1275S 2018-01-11T13:45:21.000+01:00 -24.33369 -24.33191 -24.33190 -18.81868 -18.77803 -10.17568 -10.05132 -10.01434 -9.95808 -9.94073 -9.93524 -9.93409 -9.93078 -9.92927 -9.92849 -9.91282 -1.21842 -1.14331 -1.13938 -1.01804 -0.97501 -0.80259 -0.76612 -0.71308 -0.69980 -0.69505 -0.62733 -0.60131 -0.57501 -0.56454 -0.54464 -0.54365 -0.51721 -0.49402 -0.47894 -0.44815 -0.43098 -0.42633 -0.42422 -0.41661 -0.41378 -0.40728 -0.39749 -0.38863 -0.38671 -0.38524 -0.37976 -0.37153 -0.36891 -0.35398 -0.35160 -0.34027 -0.33472 -0.33171 -0.31979 -0.25983 -0.25316 -0.24975 -0.22761 -0.13594 -0.11532 -0.06036 -0.02737 0.00798 0.02413 0.04172 0.07342 0.07888 0.08377 0.09690 0.11030 0.11365 0.12209 0.13648 0.14080 0.14553 0.15565 0.16280 0.17430 0.18619 0.19478 0.19785 0.20695 0.23149 0.23378 0.24572 0.25314 0.26170 0.26400 0.28144 0.28277 0.29688 0.30062 0.31525 0.32836 0.33014 0.33883 0.34847 0.35672 0.36233 0.36342 0.37779 0.38215 0.39236 0.39883 0.40762 0.41392 0.44584 0.45153 0.45802 0.46853 0.48661 0.49611 0.50714 0.51619 0.57505 0.57702 0.59508 0.59930 0.61832 0.64896 0.67223 0.68004 0.70377 0.71345 0.72654 0.74650 0.77493 0.79039 0.82903 0.84050 0.85431 0.87925 0.89520 0.90237 0.92241 0.93708 0.94370 0.95541 0.97248 0.98387 1.00325 1.02454 1.04891 1.06050 1.09177 1.10945 1.11488 1.13112 1.14348 1.16332 1.19361 1.24526 1.29971 1.33933 1.40834 1.48471 1.63207 1.69700 1.77239 1.85084 2.14154 22.22616 22.33412 22.43914 22.48895 22.53292 22.57419 22.59343 22.64000 22.65565 22.66726 22.75720 41.48893 41.52981 52.87611 52.91441 53.02070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O O C C C C C C C C C C C H H H H H H H H H -0.156806 -0.169269 -0.123164 -0.187528 -0.111874 -0.328537 0.128544 -0.694669 0.126117 0.332198 0.328917 -0.359936 -0.351245 -0.245461 -0.226593 -0.221185 0.276220 0.254285 0.235778 0.248493 0.253372 0.278668 0.237515 0.237991 0.238168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F O O C C C C C C C C C C C -0.156806 -0.169269 -0.123164 -0.187528 -0.111874 -0.052317 0.128544 0.043887 0.126117 0.332198 0.328917 -0.106563 -0.072577 -0.007946 0.011398 0.016982 0.00000 -8.36367881e-01 -5.00115671e-01 -8.83206188e-01 1.51524069e+02 1.59009406e+01 1.36585620e+02 -1.05331067e+01 5.57723086e+00 8.17592335e+01 -4.9807 -0.0012 -0.0011 -0.0009 4.4443 6.9350 18.0533 38.0647 42.3069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0485 38.0163 42.2848 60.7034 104.0329 149.5265 157.3905 182.6107 188.3478 203.7743 243.5810 282.8251 325.5766 341.3410 374.9150 401.1935 426.2725 444.4883 467.4852 505.0529 582.0474 612.9391 627.7882 657.4328 695.1033 716.5722 737.0305 757.7286 823.9957 859.3458 920.7572 946.4240 953.4281 976.3744 990.0030 994.5780 1008.0784 1013.2472 1026.5674 1059.1116 1074.7531 1086.4152 1093.9717 1163.1143 1176.0961 1194.7824 1229.8232 1276.1351 1296.5507 1325.2417 1388.4668 1390.0111 1436.6586 1463.8271 1470.0941 1480.8956 1574.3113 1598.5945 1612.9210 1652.4342 3011.4689 3012.2991 3116.8277 3124.0487 3133.7848 3145.0732 3156.2310 3165.6512 3174.3112 14.3584 4.5917 6.6020 7.2495 7.8723 4.3758 5.1421 2.7959 1.5698 5.7389 3.6572 9.3470 5.1657 6.6700 13.0910 2.8164 4.0128 14.2128 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