Gaussian 09 GINC-KIMIK2077 CBGUSER 000213467 EM64L-G09RevD.01 17-Nov-2017 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 189.0858609999999 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(8,9)/CRV:4.3,6.1,7.1,10.4/rA:21SP4OOO1O1NCC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s6s7s8;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21266.inp" -scrdir="/scratch/" chk=000213467.chk nprocshared=4 mem=3GB #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 000213467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 0 0 2 0 0 0 0 1 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 (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 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 2 8 3 4 5 10 11 9 9 20 21 9 12 13 14 15 16 17 18 19 2.0807 1.8204 1.6509 1.6427 1.4808 1.4486 1.4478 1.2189 1.3865 1.0102 1.0213 1.5175 1.1076 1.1154 1.0967 1.0986 1.1004 1.0973 1.0986 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 9 9 20 1 1 1 9 9 12 6 6 7 3 3 3 14 14 15 4 4 4 17 17 18 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 3 4 5 4 5 5 10 11 20 21 21 9 12 13 12 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 101.3275 97.6514 106.3359 116.1471 104.4279 117.846 112.6588 114.9971 116.559 118.9148 123.2875 115.7358 107.6497 114.0507 106.2937 113.4336 109.2988 105.8046 121.3569 122.313 116.2579 110.3893 111.7947 102.4619 111.6546 110.2345 109.9399 112.5779 109.8481 102.1796 112.1167 110.0978 109.5581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 20 20 21 21 1 1 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 9 9 9 9 9 9 3 4 5 9 12 13 10 10 10 11 11 11 14 15 16 17 18 19 6 8 6 8 6 7 6 7 6 7 -113.9267 138.5345 12.2992 -85.6851 41.1135 157.2928 167.4144 -83.4624 42.3965 53.5771 -49.054 -178.1079 72.4425 -52.4896 -170.1687 46.6658 -79.0377 164.7301 8.2114 -174.8104 171.1693 -11.8525 -89.5974 93.4559 143.2435 -33.7032 25.4498 -151.4969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 126 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= 4465 NPrTT= 21580 LenC2= 4132 LenP2D= 13129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.06D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00284 0.00627 0.00927 0.01377 0.01509 0.01901 0.02290 0.03699 0.05596 0.06617 0.07408 0.10011 0.10048 0.10705 0.10737 0.11787 0.12783 0.13430 0.13934 0.15589 0.15824 0.15972 0.15993 0.16006 0.16061 0.16352 0.16785 0.16843 0.18356 0.18787 0.21050 0.22203 0.24437 0.24990 0.25369 0.26471 0.27569 0.31445 0.32080 0.32851 0.33563 0.33663 0.33838 0.33867 0.33996 0.34068 0.38537 0.40446 0.42916 0.43426 0.45982 0.46358 0.50303 0.68933 0.96046 1.37344 RFO step: Lambda=-5.35275872D-08. 1 2 3 0.00172626 0.00000260 0.00000000 0.00000240 0.00000030 0.00000030 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 A32 A33 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 4.31557 3.62175 3.27022 3.27136 3.01700 2.81511 2.80251 2.39413 2.60475 1.92734 1.94826 2.90212 2.08183 2.07967 2.08772 2.08500 2.07774 2.08785 2.08801 2.07804 1.66557 1.74498 1.90439 2.01728 1.82697 2.04021 1.91428 2.05666 2.08551 2.05971 2.12015 2.09943 1.98302 1.87465 1.79578 1.97019 1.90179 1.93077 2.16511 2.12212 1.99589 1.93527 1.92663 1.81868 1.92520 1.92675 1.92901 1.93820 1.92809 1.82248 1.92626 1.92463 1.92188 -2.32338 2.04924 -0.11722 -1.41156 0.78030 2.81839 2.97603 -1.33596 0.78545 0.71525 -1.13973 2.94121 1.08869 -1.05022 -3.12155 1.03016 -1.11313 3.10426 0.03615 -3.11785 3.08319 -0.07081 -1.61837 1.53529 2.52475 -0.60477 0.37239 -2.75714 0.00001 -0.00004 0.00006 0.00005 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00029 0.00014 0.00012 -0.00017 0.00026 0.00009 0.00003 0.00000 0.00000 0.00004 0.00009 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00013 -0.00032 0.00032 -0.00002 -0.00018 0.00029 -0.00009 -0.00019 -0.00015 -0.00006 0.00005 0.00005 0.00052 0.00007 -0.00004 -0.00027 -0.00018 -0.00008 0.00001 -0.00010 0.00009 -0.00008 -0.00005 -0.00004 0.00003 0.00010 0.00005 0.00008 -0.00003 0.00002 -0.00009 -0.00004 0.00008 0.00029 0.00053 0.00041 -0.00015 -0.00008 -0.00016 0.00146 0.00163 0.00156 -0.00102 -0.00070 -0.00088 -0.00047 -0.00041 -0.00042 -0.00133 -0.00124 -0.00133 -0.00022 -0.00030 0.00030 0.00022 -0.00070 -0.00062 -0.00098 -0.00091 -0.00056 -0.00048 0.00001 -0.00013 0.00009 0.00009 0.00004 -0.00004 -0.00002 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00010 -0.00005 0.00007 0.00002 -0.00004 0.00004 -0.00004 0.00009 0.00005 0.00007 -0.00007 0.00002 -0.00009 0.00006 0.00010 0.00003 -0.00002 -0.00008 -0.00002 0.00008 -0.00006 0.00001 0.00004 -0.00005 0.00006 -0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00005 -0.00005 -0.00003 -0.00012 -0.00007 -0.00010 0.00010 0.00012 0.00011 0.00029 0.00033 0.00028 -0.00055 -0.00050 -0.00050 0.00082 0.00071 0.00078 -0.00079 -0.00088 -0.00083 0.00004 0.00005 0.00023 0.00025 0.00000 -0.00002 -0.00004 -0.00005 0.00006 0.00005 0.00003 -0.00043 0.00022 0.00020 -0.00013 0.00022 0.00007 0.00003 -0.00003 0.00001 -0.00001 0.00009 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00023 -0.00037 0.00039 0.00001 -0.00023 0.00033 -0.00013 -0.00010 -0.00010 0.00001 -0.00002 0.00007 0.00043 0.00013 0.00007 -0.00024 -0.00020 -0.00016 -0.00001 -0.00002 0.00003 -0.00007 -0.00001 -0.00009 0.00008 0.00009 0.00000 0.00013 -0.00006 0.00002 -0.00004 -0.00009 0.00004 0.00017 0.00046 0.00031 -0.00005 0.00004 -0.00005 0.00175 0.00197 0.00184 -0.00157 -0.00119 -0.00137 0.00035 0.00030 0.00036 -0.00212 -0.00212 -0.00215 -0.00018 -0.00024 0.00053 0.00047 -0.00070 -0.00063 -0.00102 -0.00096 -0.00050 -0.00043 4.31560 3.62132 3.27044 3.27156 3.01687 2.81533 2.80258 2.39416 2.60471 1.92735 1.94825 2.90221 2.08186 2.07968 2.08770 2.08500 2.07772 2.08788 2.08798 2.07804 1.66580 1.74461 1.90478 2.01729 1.82675 2.04054 1.91415 2.05656 2.08541 2.05972 2.12013 2.09950 1.98346 1.87478 1.79584 1.96995 1.90159 1.93061 2.16509 2.12210 1.99593 1.93519 1.92662 1.81859 1.92529 1.92684 1.92901 1.93833 1.92803 1.82250 1.92622 1.92454 1.92192 -2.32322 2.04970 -0.11691 -1.41161 0.78035 2.81834 2.97779 -1.33399 0.78728 0.71368 -1.14093 2.93983 1.08904 -1.04992 -3.12119 1.02804 -1.11525 3.10210 0.03597 -3.11809 3.08372 -0.07034 -1.61907 1.53466 2.52373 -0.60573 0.37189 -2.75757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.006720 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136188e-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 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 2 8 3 4 5 10 11 9 9 20 21 9 12 13 14 15 16 17 18 19 2.2837 1.9165 1.7305 1.7311 1.5965 1.4897 1.483 1.2669 1.3784 1.0199 1.031 1.5357 1.1017 1.1005 1.1048 1.1033 1.0995 1.1048 1.1049 1.0996 -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 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 2 1 1 1 3 3 4 2 2 9 9 20 1 1 1 9 9 12 6 6 7 3 3 3 14 14 15 4 4 4 17 17 18 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 3 4 5 4 5 5 10 11 20 21 21 9 12 13 12 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 95.4302 99.9802 109.1136 115.5818 104.6778 116.8953 109.6801 117.8381 119.4909 118.0125 121.4757 120.2884 113.6188 107.4093 102.8905 112.8838 108.9645 110.6252 124.0514 121.5885 114.3562 110.8827 110.3878 104.2029 110.306 110.3948 110.5242 111.0507 110.4716 104.4204 110.3664 110.273 110.1157 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 20 20 21 21 1 1 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 9 9 9 9 9 3 4 5 9 12 13 10 10 10 11 11 11 14 15 16 17 18 19 6 8 6 8 6 7 6 7 6 -133.1201 117.4126 -6.7163 -80.8765 44.7081 161.4819 170.5142 -76.5448 45.0028 40.9809 -65.3019 168.5189 62.3776 -60.1733 -178.8516 59.0241 -63.7775 177.8608 2.0711 -178.6397 176.6536 -4.0572 -92.7257 87.9657 144.6576 -34.651 21.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.0858609999999 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(8,9)/CRV:4.3,6.1,7.1,10.4/rA:21SP4OOO1O1NCC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s6s7s8;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.080689 0.000000 2.823041 1.650928 0.000000 2.991743 1.642716 2.602985 0.000000 3.039301 1.480756 2.683645 2.601025 0.000000 3.383673 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-0.46274 -0.22985 0.48898 -0.23176 -0.03898 0.25071 0.25258 -0.35878 0.74982 -0.14187 0.09592 -0.12948 0.11160 0.03281 0.03247 0.00146 -0.01287 0.01732 0.09232 -0.00109 -0.02398 -0.05985 -0.00428 0.00742 -0.05892 -0.04216 -0.00065 -0.01305 -0.00431 -0.01190 0.00037 -0.00375 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00028 0.00003 -0.00001 -0.00018 0.00011 -0.00002 0.00006 -0.00003 0.00000 0.00010 0.00000 0.00013 0.00245 -0.00037 0.01744 0.00671 0.11382 -0.03321 0.01210 0.00641 0.02074 -0.07034 -0.07832 0.03136 0.20483 0.07254 0.00392 0.07318 -0.02688 -0.00925 0.02616 -0.02322 0.05568 0.02653 0.07546 -0.00561 0.00011 0.01653 -0.00182 -0.00511 -0.00674 0.01030 0.03149 0.01918 -0.05042 -0.00649 0.01176 0.02224 -0.01573 -0.01064 -0.03125 0.00717 -0.01424 0.04156 0.03061 -0.00109 -0.04858 -0.04566 -0.08454 -0.04283 -0.01977 0.08923 -0.01188 0.11436 -0.00270 0.00755 0.04516 0.03017 0.09533 0.04879 0.13107 0.01518 -0.01921 0.02230 0.00486 -0.01564 0.00528 -0.02514 -0.03829 0.06377 0.16159 -0.21338 -0.08168 0.01801 -0.04616 0.09798 0.05106 -0.11567 -0.18326 0.06970 -0.04275 -0.07833 -0.08982 -0.13535 0.02554 -0.02139 -0.06458 0.13884 -0.13934 -0.11599 -0.09072 0.28509 -0.06581 -0.06696 0.49849 -0.15098 0.20222 0.20468 -0.26764 0.52872 0.13072 -0.26700 0.59450 0.20928 0.65302 -0.54397 0.13369 -0.04459 0.15854 -0.03815 -0.00101 0.00854 0.01132 0.00077 0.00312 -0.00873 0.00049 -0.01196 0.01687 -0.00047 -0.00224 0.00227 0.00328 -0.00069 0.00497 0.00032 0.00554 0.00012 -0.00227 0.00009 -0.00006 -0.00036 0.00003 -0.00051 0.00041 0.00145 -0.00074 -0.00065 0.00030 0.00022 0.00103 -0.00084 -0.00001 0.00027 -0.00024 0.00028 -0.00069 -0.00006 0.00318 -0.00177 -0.01155 0.02095 -0.00861 -0.00190 -0.01468 0.00919 -0.00136 -0.03328 -0.02053 0.01272 0.10333 0.02855 -0.03833 -0.00499 -0.04974 -0.02217 0.03118 -0.03572 -0.03688 0.03821 0.05950 -0.03573 -0.03059 -0.00259 -0.01010 -0.01620 -0.01144 0.00992 0.04198 -0.01655 -0.07357 0.08006 -0.00519 0.08671 -0.18543 -0.08093 -0.18600 0.09723 0.03546 0.23429 0.01907 0.11535 -0.28310 -0.71905 -0.57291 -0.52211 -0.09354 0.81484 -0.22925 0.96082 0.01938 0.37561 1.06784 0.06492 0.69741 0.42734 1.08388 0.06418 -0.19681 0.20331 -0.06749 -0.12156 -0.70674 -0.14545 0.12127 0.04636 0.45342 -0.39561 -0.18783 0.03011 -0.02020 0.60150 0.05151 -0.43042 -0.24246 -0.43974 -0.01471 -0.29403 -0.21872 -0.66070 0.15055 -0.04738 1.10100 0.06842 -1.03734 -0.90144 -0.13038 -0.01533 0.52261 0.19726 -1.62663 -0.04089 -1.51620 -1.64560 -0.47501 -0.14501 -1.05977 1.23633 -1.15213 -0.42787 -1.70493 0.54035 -0.46137 0.07089 -0.30435 -0.06223 -0.02834 0.04573 -0.02129 0.03754 -0.01978 0.01095 0.04923 -0.09074 0.01761 0.03105 0.00597 -0.01907 -0.08641 0.01929 -0.02481 0.00462 -0.00884 0.01148 -0.01856 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74107 1.22731 0.97786 1.00769 1.08376 0.83840 1.79591 1.80498 1.79632 0.21045 0.20936 0.21084 0.67878 0.79025 0.67640 0.48634 0.75502 0.61238 0.74224 1.22732 0.95327 1.02726 1.02034 0.33595 1.83180 1.83002 1.83459 0.16428 0.16527 0.16308 0.59619 0.56916 0.62434 0.29777 0.30289 0.25475 1.13237 0.85938 0.93562 0.94043 1.05688 1.24168 1.14228 0.27300 0.46474 0.42708 1.13233 0.85942 0.93228 0.94928 1.25463 1.08255 1.11021 0.45974 0.32647 0.35617 1.13249 0.85923 0.94845 1.00872 1.16143 1.19081 1.05531 0.46730 0.48128 0.33039 1.13244 0.85927 0.97198 0.82788 1.07315 1.11420 1.22555 0.26235 0.36764 0.38240 1.15915 0.83128 0.82998 0.72152 1.06082 1.10041 0.97962 0.31635 0.41494 0.19502 1.17427 0.81415 0.72284 0.80997 0.84242 0.89476 0.94606 0.13563 0.16997 0.29429 1.17452 0.81420 0.79269 0.19693 0.84686 0.80935 0.84294 0.08831 0.14392 0.03681 1.17432 0.81436 0.74947 0.67182 0.81884 0.97135 0.85906 0.11931 0.19079 0.13255 1.17432 0.81434 0.74908 0.67934 0.92909 0.95433 0.76775 0.17138 0.18004 0.08754 0.50118 0.19864 0.49659 0.18804 0.51549 0.25037 0.51103 0.23421 0.51152 0.24111 0.51206 0.23930 0.51230 0.23518 0.51106 0.24026 0.49525 0.17754 0.47770 0.14967 5.1576 -0.5963 -0.6658 5.2345 -82.6114 -75.3320 -82.7716 6.0032 7.0181 1.9450 -2.3731 4.9064 -2.5333 6.0032 7.0181 1.9450 110.7685 -96.4866 -39.4200 7.9655 -39.3676 -47.8017 -2.1326 -29.7102 -2.6358 25.3891 -2205.0499 -575.7050 -539.2063 -46.4745 127.4727 -46.8517 -22.7376 55.0057 -54.2119 -393.7038 -413.0872 -175.4706 -44.5982 37.7495 -26.7974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.0858609999999 AuxInfo=1/0/N:8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:2.3,4.1,5.1;3.1/rA:21S1POOO1O1NCC3CCHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283704 0.000000 3.095132 1.730524 0.000000 3.286506 1.731129 2.740377 0.000000 3.303465 1.596528 2.836055 2.721621 0.000000 3.637706 4.804083 6.309549 5.268564 4.795611 0.000000 3.571055 3.479402 5.160735 3.941170 2.907599 2.336794 0.000000 1.916546 3.117183 4.316890 4.287408 3.194873 2.449875 2.450383 0.000000 2.896568 3.699359 5.238192 4.368556 3.550385 1.266917 1.378372 1.535736 0.000000 4.538931 2.760720 1.489693 3.423479 3.320014 7.523641 6.051334 5.546214 6.375533 0.000000 3.523408 2.779183 3.327324 1.483023 4.089344 5.704245 4.908359 4.938422 5.044729 4.159487 0.000000 2.479965 2.989892 4.064488 4.420969 2.656610 3.299528 2.631355 1.101658 2.210868 5.104705 5.314208 0.000000 2.413576 4.074361 5.063391 5.258560 4.240349 2.587231 3.338207 1.100514 2.160584 6.354533 5.740313 1.810778 0.000000 5.019229 3.031039 2.147792 3.106660 3.596245 7.807134 6.218199 6.074852 6.689251 1.104776 3.804596 5.721592 6.967973 0.000000 4.868471 3.005167 2.140496 3.918998 3.009886 7.549433 5.897627 5.510404 6.331478 1.103334 4.917483 4.874073 6.339078 1.812154 0.000000 5.098262 3.651259 2.057137 4.317294 4.330631 8.333439 7.018881 6.248770 7.218809 1.099492 4.801858 5.821741 6.943555 1.809978 1.810213 0.000000 3.743806 3.032936 2.962143 2.144090 4.497501 6.471850 5.730024 5.394047 5.767015 3.734720 1.104844 5.696290 6.119327 3.427517 4.660925 4.157892 0.000000 3.048468 3.061234 3.817746 2.136917 4.386943 4.983427 4.623425 4.473244 4.510688 4.906230 1.104925 5.057641 5.150926 4.725602 5.614275 5.520193 1.814181 0.000000 4.554105 3.663253 4.239792 2.054468 4.768843 6.307883 5.431019 5.831995 5.724287 4.834096 1.099649 6.212237 6.667903 4.257847 5.577897 5.492800 1.808825 1.807159 0.000000 4.440530 4.274463 5.993613 4.408737 3.678334 2.571355 1.019907 3.389783 2.064131 6.814273 5.318673 3.632911 4.183319 6.857777 6.668457 7.821124 6.249361 5.023852 5.663925 0.000000 3.509464 2.841645 4.474592 3.470562 1.955042 3.257919 1.030976 2.603650 2.108745 5.208371 4.659931 2.419331 3.632950 5.382870 4.964870 6.207844 5.393473 4.593512 5.213498 1.778700 0.000000 1.3178995 0.4915553 0.4819615 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= 142 142 142 142 142 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 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= 4465 NPrTT= 21580 LenC2= 4103 LenP2D= 12948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.58D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1252.11706770307 -1251.31277496799 0.804292735089 -1252.21068512794 -0.897910159950 -1252.45444169087 -0.243756562938 -1252.52545016482 -0.071008473950 -1252.55978990232 -0.034339737500 -1252.56441507395 -0.004625171628 -1252.56488700789 -0.000471933936 -1252.56495711537 -0.000070107480 -1252.56495938058 -0.000002265211 -1252.56479958545 0.000159795127 -1252.56479973792 -0.000000152470 -1252.56479985402 -0.000000116095 -1252.56480009076 -0.000000236747 -1252.56480012801 -0.000000037252 -1252.56480012982 -0.000000001809 -1252.56480013001 -0.000000000189 -1252.56480013002 -0.000000000007 -1252.56480013004 -0.000000000025 -1252.56480013 19 1.249509220378e+03 -4.809182076376e+03 1.383344435481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02915593e+00 -2.34601587e-01 -2.61939550e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 15 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010459187 0.002427734 0.061870476 0.011388133 0.012596419 0.055036364 0.019872173 -0.017016263 0.011212362 0.007262482 0.026551128 -0.010509764 -0.040805028 -0.028893391 -0.110086096 -0.051272045 0.023027528 0.042527638 0.011643886 -0.004717873 -0.003111843 -0.016706714 -0.024729507 -0.006595721 0.023621909 -0.019000238 -0.047147596 0.022049609 -0.014023262 0.002240660 0.008965287 0.025702583 0.004032776 0.004456360 0.006887384 -0.000138684 0.003319050 0.008827193 -0.004225269 0.003583360 0.003341757 -0.004342204 -0.001256454 0.000294623 -0.003422516 0.004339444 0.000104259 -0.005280745 0.001451805 -0.003281339 0.002477806 -0.000869121 -0.000692666 0.004854568 0.001930054 0.000750273 0.006767511 -0.009548270 0.005498718 0.001059052 0.007033267 -0.003655059 0.002781225 0.110086096 0.023495433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1252.60988739123 -1252.60992657517 -0.000039183933 -1252.60992398231 0.000002592854 -1252.60992719804 -0.000003215729 -1252.61011035395 -0.000183155906 -1252.61010989041 0.000000463540 -1252.61011060311 -0.000000712705 -1252.61011081282 -0.000000209714 -1252.61011087141 -0.000000058582 -1252.61011087249 -0.000000001080 -1252.61011087267 -0.000000000181 -1252.61011087271 -0.000000000047 -1252.61011087270 0.000000000009 -1252.61011087271 -0.000000000004 -1252.61011087 14 1.248134981018e+03 -4.732392294298e+03 1.345982473048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -88.125621 -76.521864 -18.817445 -18.817081 -18.777230 -18.733185 -14.013746 -10.008695 -9.969483 -9.968876 -9.953323 -7.725400 -6.492410 -5.748968 -5.744727 -5.733927 -4.708973 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1.442958 1.483826 1.623671 1.655293 4.599444 4.671980 4.713980 5.111369 5.117961 5.182101 6.168174 7.337957 22.385478 22.467473 22.484588 22.566111 31.444616 41.408342 41.422907 41.492934 41.543418 166.522315 191.565406 121.096237 106.132890 29.118216 29.118048 29.119258 29.117964 22.045841 15.959590 15.959342 15.959106 15.955953 18.394239 15.607299 17.454425 17.460918 17.475616 14.673696 14.672809 14.674552 2.512237 2.691790 2.494182 2.815511 2.140467 1.911448 1.786372 1.676167 1.975299 2.077973 1.862568 1.388735 1.798601 1.478251 1.408100 1.509992 1.281656 1.153161 1.626856 1.804455 1.476838 1.729005 2.257856 2.025173 1.805682 2.143881 2.196711 2.149309 2.220891 2.336649 1.973449 2.017781 2.344444 3.135137 2.139400 2.662412 2.579716 2.080215 2.279286 2.167650 1.897465 1.474532 1.220057 1.262509 1.393212 1.442559 1.461494 1.225812 1.275847 1.311971 1.267120 1.747048 1.237738 1.634565 1.390401 1.406872 1.332910 1.850453 1.630940 1.256211 2.051831 1.676839 1.941103 2.066528 2.155307 2.153423 2.278841 2.412637 2.721876 2.785210 2.886207 2.711674 2.632025 2.588509 2.639803 2.444966 2.550961 2.362627 2.642497 2.648787 2.585655 2.553494 2.692850 2.788473 2.804164 2.998084 2.823698 2.890222 2.948670 2.975132 2.960927 3.001759 2.885609 2.938440 2.775733 2.685245 2.573862 2.660215 2.822364 2.831370 2.722704 2.845723 2.895956 3.311556 4.848518 4.957572 5.192941 5.178342 11.480681 11.497335 11.505733 13.857681 13.827620 13.845275 25.434110 29.682139 57.408621 57.390325 57.391120 57.383831 80.074500 105.851682 105.852497 105.846101 105.846305 431.374923 495.141193 1.248134981018D+03 PT2008.700S 2017-11-17T01:43:57.000+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 S P O O O O N C C C C H H H H H H H H H H 0.096866 1.059495 -0.473463 -0.463072 -0.635399 -0.216863 -0.609079 -0.804352 0.253457 -0.501871 -0.507205 0.300184 0.315366 0.234135 0.254754 0.247373 0.248643 0.252519 0.248675 0.327205 0.372632 0.00000 -18.73319 -14.01375 -10.00870 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4.59944 4.67198 4.71398 5.11137 5.11796 5.18210 6.16817 7.33796 22.38548 22.46747 22.48459 22.56611 31.44462 41.40834 41.42291 41.49293 41.54342 166.52232 191.56541 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 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 -88.12562 -76.52186 -18.81744 -18.81708 -18.77723 -18.73319 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74115 1.22718 0.97963 1.00704 1.09597 0.88041 1.79139 1.80889 1.79191 0.21219 0.20951 0.21272 0.60423 0.82953 0.59988 0.46546 0.90281 0.58996 0.74235 1.22716 0.95565 1.02593 1.03725 0.42502 1.82891 1.82743 1.83095 0.16571 0.16629 0.16445 0.54422 0.52438 0.57408 0.31190 0.30120 0.27282 1.13250 0.85931 0.94588 0.94901 0.99755 1.25628 1.12655 0.28885 0.49490 0.43480 1.13248 0.85933 0.94414 0.94975 1.28454 1.00829 1.09106 0.50328 0.32284 0.37506 1.13270 0.85910 0.96129 1.02105 1.14427 1.18640 0.98552 0.47790 0.50505 0.36284 1.13254 0.85919 0.97559 0.85069 1.04060 1.15418 1.17797 0.28309 0.39418 0.38854 1.15916 0.83128 0.82911 0.72805 1.06677 1.06514 1.00371 0.33480 0.35235 0.23452 1.17438 0.81413 0.72417 0.81811 0.80924 0.90310 0.92472 0.16443 0.18872 0.26448 1.17460 0.81427 0.79364 0.20665 0.82172 0.82064 0.82360 0.07939 0.14247 0.05125 1.17439 0.81438 0.75127 0.67726 0.79923 0.97507 0.84510 0.12339 0.19197 0.13217 1.17438 0.81438 0.75063 0.67820 0.95963 0.89850 0.76621 0.18336 0.16548 0.09538 0.50317 0.18726 0.50278 0.18518 0.51126 0.25217 0.50983 0.23650 0.51046 0.24028 0.51097 0.25153 0.50857 0.24070 0.51025 0.23764 0.48917 0.17864 0.46921 0.15079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S P O O O O N C C C C H H H H H H H H H H 0.050129 1.074305 -0.485618 -0.470787 -0.636128 -0.256577 -0.604902 -0.785465 0.271770 -0.484228 -0.486133 0.309564 0.312037 0.236569 0.253674 0.249255 0.237499 0.250732 0.252112 0.332191 0.379999 0.00000 2.03260795e+00 1.54896339e-01 -2.68441046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1664 0.3937 -0.6823 5.2261 -83.0921 -74.3666 -83.7792 6.5073 6.0176 1.1698 -2.6794 6.0461 -3.3666 6.5073 6.0176 1.1698 121.7966 -54.5396 -46.3128 4.7605 -41.5972 -56.9359 0.4532 -18.2490 -9.5396 27.3529 -2291.7551 -562.1099 -590.3088 34.6484 161.4007 27.2432 -7.7385 99.0386 -39.6868 -419.3893 -445.3986 -188.1601 -41.1396 56.4727 1.0564 0 -1252.6101109 3.956E-9 2.235E-5 -1.9921008,4.495099,-2.5029982,4.8380351,4.4739684,0.8697261 C01 [X(C4H10N1O4P1S1)] 2.0326079 0.1548963 -0.268441 @ -0.000033624 -0.000019562 -0.000019602 -0.000066086 -0.000036685 -0.000017945 0.000026725 -0.000010574 0.000045885 0.000030039 0.000028853 -0.000027233 -0.000002906 0.000003180 0.000007584 -0.000019475 0.000028598 0.000008657 0.000002566 0.000007575 -0.000001895 0.000071730 0.000037660 0.000059628 -0.000006177 0.000014057 -0.000026077 0.000018681 -0.000018653 -0.000004295 -0.000005847 -0.000003323 -0.000021475 -0.000019995 0.000001565 0.000004928 -0.000016018 0.000017268 0.000002423 0.000002397 -0.000022619 0.000009449 -0.000004444 -0.000022718 0.000008600 -0.000010492 -0.000024955 0.000010160 0.000006870 0.000004061 -0.000000363 0.000007022 0.000015473 -0.000015093 0.000021750 0.000000434 -0.000013286 0.000000974 0.000006023 -0.000010667 -0.000003691 -0.000005659 0.000000619 189.0858609999999 AuxInfo=1/0/N:8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:2.3,4.1,5.1;3.1/rA:21S1POOO1O1NCC3CCHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213467 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C4H10NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.0858609999999 0 1 AuxInfo=1/0/N:8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:2.3,4.1,5.1;3.1/rA:21S1POOO1O1NCC3CCHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16007.inp" -scrdir="/scratch/" chk=000213467-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 0 0 2 0 0 0 0 1 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 (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| 0.000379 0.000094 0.148038 0.037435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.866433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.6646988430 146 328 146 52 52 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 0 189.0858609999999 AuxInfo=1/0/N:8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:2.3,4.1,5.1;3.1/rA:21S1POOO1O1NCC3CCHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283703 0.000000 3.095132 1.730524 0.000000 3.286506 1.731129 2.740377 0.000000 3.303465 1.596528 2.836055 2.721622 0.000000 3.637706 4.804083 6.309550 5.268565 4.795612 0.000000 3.571055 3.479402 5.160736 3.941170 2.907599 2.336794 0.000000 1.916546 3.117183 4.316890 4.287409 3.194874 2.449875 2.450383 0.000000 2.896568 3.699359 5.238192 4.368557 3.550386 1.266917 1.378372 1.535736 0.000000 4.538931 2.760720 1.489693 3.423479 3.320013 7.523641 6.051334 5.546214 6.375533 0.000000 3.523407 2.779183 3.327325 1.483023 4.089345 5.704244 4.908358 4.938423 5.044729 4.159487 0.000000 2.479965 2.989892 4.064488 4.420970 2.656610 3.299528 2.631356 1.101658 2.210868 5.104705 5.314208 0.000000 2.413576 4.074361 5.063391 5.258560 4.240349 2.587232 3.338207 1.100514 2.160584 6.354532 5.740313 1.810778 0.000000 5.019228 3.031039 2.147792 3.106659 3.596245 7.807134 6.218199 6.074852 6.689251 1.104776 3.804596 5.721591 6.967972 0.000000 4.868472 3.005167 2.140496 3.918998 3.009886 7.549434 5.897627 5.510405 6.331479 1.103334 4.917483 4.874073 6.339078 1.812154 0.000000 5.098262 3.651259 2.057137 4.317295 4.330632 8.333439 7.018882 6.248770 7.218809 1.099494 4.801860 5.821741 6.943555 1.809979 1.810213 0.000000 3.743806 3.032937 2.962143 2.144089 4.497502 6.471850 5.730024 5.394048 5.767015 3.734720 1.104845 5.696290 6.119327 3.427517 4.660925 4.157892 0.000000 3.048468 3.061234 3.817746 2.136916 4.386944 4.983427 4.623424 4.473244 4.510688 4.906229 1.104924 5.057641 5.150926 4.725602 5.614275 5.520193 1.814180 0.000000 4.554104 3.663254 4.239792 2.054468 4.768843 6.307883 5.431019 5.831996 5.724287 4.834096 1.099649 6.212237 6.667903 4.257847 5.577898 5.492801 1.808825 1.807159 0.000000 4.440529 4.274463 5.993613 4.408737 3.678334 2.571355 1.019907 3.389783 2.064130 6.814273 5.318673 3.632911 4.183319 6.857777 6.668458 7.821125 6.249361 5.023852 5.663925 0.000000 3.509464 2.841644 4.474592 3.470563 1.955042 3.257919 1.030976 2.603651 2.108745 5.208370 4.659931 2.419332 3.632950 5.382870 4.964870 6.207845 5.393473 4.593512 5.213499 1.778700 0.000000 C4H10NO4PS 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 0 189.0858609999999 AuxInfo=1/0/N:8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:2.3,4.1,5.1;3.1/rA:21S1POOO1O1NCC3CCHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3178995 0.4915553 0.4819615 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= 4465 NPrTT= 21580 LenC2= 4103 LenP2D= 12948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.58D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1252.13969439149 -1251.07602707798 1.063667313503 -1251.86369992502 -0.787672847040 -1250.34655708659 1.517142838434 -1252.55666555045 -2.210108463856 -1252.58122350621 -0.024557955763 -1252.60663366635 -0.025410160141 -1252.60891921677 -0.002285550420 -1252.60987088516 -0.000951668387 -1252.60999935127 -0.000128466117 -1252.61002588117 -0.000026529894 -1252.61003015110 -0.000004269936 -1252.61011256172 -0.000082410612 -1252.61011205237 0.000000509350 -1252.61011276543 -0.000000713065 -1252.61011290963 -0.000000144199 -1252.61011295505 -0.000000045423 -1252.61011295645 -0.000000001392 -1252.61011295678 -0.000000000331 -1252.61011295679 -0.000000000016 -1252.61011295681 -0.000000000021 -1252.61011296 21 1.248135037782e+03 -4.732392659299e+03 1.345982809717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 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= 7.41D-15 1.52D-09 XBig12= 2.11D+02 5.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.41D-15 1.52D-09 XBig12= 8.85D+01 1.77D+00. 63 vectors produced by pass 2 Test12= 7.41D-15 1.52D-09 XBig12= 4.01D-01 8.34D-02. 63 vectors produced by pass 3 Test12= 7.41D-15 1.52D-09 XBig12= 3.72D-04 2.27D-03. 44 vectors produced by pass 4 Test12= 7.41D-15 1.52D-09 XBig12= 5.27D-08 2.17D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.52D-09 XBig12= 3.12D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.52D-09 XBig12= 5.93D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.520 0.068 90.834 -8.544 3.170 96.866 229.319 -5.084 165.388 -36.325 32.421 228.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT649.600S 2017-11-17T01:46:56.000+01:00 -88.12561 -76.52187 -18.81744 -18.81706 -18.77723 -18.73318 -14.01374 -10.00869 -9.96948 -9.96887 -9.95332 -7.72539 -6.49241 -5.74896 -5.74472 -5.73392 -4.70897 -4.70846 -4.70799 -0.98862 -0.95038 -0.94424 -0.90805 -0.82380 -0.74063 -0.67703 -0.65227 -0.63014 -0.55165 -0.52771 -0.48937 -0.47886 -0.44897 -0.43525 -0.43326 -0.41887 -0.41569 -0.40676 -0.38707 -0.38547 -0.35841 -0.34480 -0.33430 -0.32070 -0.31066 -0.27965 -0.27766 -0.26864 -0.26301 -0.24302 -0.22616 -0.20099 -0.11565 -0.06615 -0.02750 -0.01480 0.00196 0.03860 0.05783 0.06931 0.08667 0.09195 0.11405 0.13029 0.13413 0.14614 0.14979 0.15484 0.16557 0.16894 0.17752 0.20785 0.22137 0.22413 0.23503 0.25362 0.26887 0.27296 0.28036 0.31011 0.32136 0.33162 0.35352 0.36914 0.40927 0.43153 0.45077 0.47362 0.49533 0.50202 0.50302 0.53440 0.56640 0.57913 0.62382 0.63185 0.65316 0.67997 0.69553 0.71574 0.72589 0.77042 0.80273 0.80464 0.81712 0.82392 0.83970 0.87220 0.89146 0.90197 0.94437 0.98223 0.99149 1.00465 1.04170 1.06403 1.07308 1.08526 1.08753 1.10516 1.13614 1.18630 1.30007 1.44292 1.48384 1.62363 1.65528 4.59946 4.67195 4.71398 5.11137 5.11798 5.18211 6.16816 7.33796 22.38549 22.46748 22.48459 22.56611 31.44462 41.40836 41.42291 41.49294 41.54342 166.52231 191.56541 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 S P O O O O N C C C C H H H H H H H H H H 0.050400 1.073579 -0.485551 -0.470595 -0.635992 -0.256642 -0.605022 -0.785570 0.272012 -0.484067 -0.486079 0.309580 0.312053 0.236531 0.253638 0.249216 0.237508 0.250708 0.252107 0.332196 0.379989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S P O O O O N C C C C 0.050400 1.073579 -0.485551 -0.470595 -0.635992 -0.256642 0.107163 -0.163937 0.272012 0.255318 0.254245 0.00000 2.04831289e+00 1.23314334e-01 -1.26492089e-01 1.36520399e+02 6.75829797e-02 9.08343869e+01 -8.54406115e+00 3.16968324e+00 9.68655276e+01 -14.4849 -7.0015 -0.0010 0.0021 0.0027 9.4551 22.2433 51.0919 70.0502 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 17.7740 51.0655 69.9006 73.0510 90.3521 97.5535 116.2787 133.3878 148.8987 164.6579 198.3608 238.6071 251.8393 297.6927 325.8405 368.5499 413.0763 478.7262 489.7589 560.8070 616.4939 646.9144 663.5246 743.6113 804.1097 852.0619 889.2652 945.2671 958.7387 1011.2912 1097.6458 1106.1613 1109.8732 1123.2262 1124.8632 1160.1340 1256.9515 1351.6317 1417.2788 1421.5540 1422.4984 1455.8382 1455.9964 1468.3196 1471.6670 1613.5921 1649.9300 2984.8973 2991.7427 3047.7801 3087.3082 3097.5511 3132.8256 3137.4100 3138.8292 3356.7666 3616.8244 6.0659 3.1439 2.4835 3.5769 1.3576 3.0620 1.2634 4.0941 5.4817 7.1524 6.3215 5.4633 6.1598 9.8627 9.8543 6.3801 2.2633 8.8076 4.0536 3.0542 10.1492 1.5297 8.1723 5.1839 1.1295 3.6573 1.9072 11.2452 11.2617 15.1075 1.5460 1.2411 1.2457 1.2873 1.2922 1.1810 1.1813 3.3357 1.1246 1.1182 1.1222 1.0509 1.0499 1.0529 1.0538 1.4787 3.1833 1.0299 1.0295 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