Gaussian 09 GINC-KIMIK2075 CBGUSER 000287575 EM64L-G09RevD.01 15-Apr-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 132.1393 0 1 AuxInfo=1/0/N:9,7,8,3,4,5,6,2,1/CRV:1.3,3.3,7.3,8.1/rA:21SO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s6;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12442.inp" -scrdir="/scratch/" chk=000287575.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 000287575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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 3 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 5 8 6 4 5 10 11 6 12 13 14 15 7 16 17 18 9 19 20 21 1.8254 1.7612 1.2087 1.5343 1.5226 1.1114 1.1132 1.5165 1.1098 1.1079 1.1049 1.1048 1.5043 1.0955 1.0982 1.1012 1.3279 1.0873 1.0827 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 10 3 3 3 6 6 12 1 1 1 3 3 14 2 2 4 6 6 6 16 16 17 1 1 9 8 8 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 5 10 11 10 11 11 6 12 13 12 13 13 3 14 15 14 15 15 4 7 7 16 17 18 17 18 18 9 19 19 20 21 21 102.7858 110.9452 109.3753 109.2434 111.0557 111.1194 104.9158 111.7183 110.2438 110.357 108.7631 110.0899 105.4708 106.0456 110.0891 110.1126 111.5494 111.5899 107.4774 123.0309 121.9279 115.0409 112.8311 111.2295 110.8755 107.4778 107.4708 106.6656 118.7572 117.3907 123.852 122.9029 124.4183 112.6788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 12 12 13 13 2 2 2 4 4 4 1 1 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 3 14 15 9 19 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 2 7 2 7 2 7 16 17 18 16 17 18 20 21 20 21 -179.5145 59.6791 -58.6465 179.8381 -0.1976 176.612 55.5526 -60.557 -60.5411 178.3996 62.29 53.7746 -67.2848 176.6056 179.0085 -61.1342 59.1001 57.1381 176.9954 -62.7703 -59.2453 60.612 -179.1537 -10.7502 169.4378 111.1655 -68.6466 -133.7333 46.4546 -132.5059 106.6213 -11.8965 47.3084 -73.5644 167.9178 179.9642 -0.0186 0.0023 -179.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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= 3403 NPrTT= 16514 LenC2= 3102 LenP2D= 10421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.57D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00231 0.00312 0.00458 0.00545 0.00853 0.02377 0.02657 0.03022 0.03043 0.03656 0.03997 0.04676 0.04852 0.05092 0.05288 0.07055 0.07333 0.07944 0.09397 0.10147 0.12065 0.13076 0.13146 0.13593 0.15824 0.16000 0.16020 0.16208 0.16385 0.17215 0.21367 0.21911 0.21996 0.22803 0.24341 0.24999 0.26443 0.28579 0.29621 0.30587 0.31661 0.32244 0.32418 0.32605 0.32796 0.32929 0.33153 0.33581 0.33619 0.33902 0.34324 0.35313 0.35709 0.36133 0.61703 0.90622 RFO step: Lambda=-1.38801640D-08. 1 2 3 0.00129875 0.00000132 0.00000000 0.00000100 0.00000012 0.00000012 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 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.59022 3.44097 2.37846 2.91368 2.90241 2.09002 2.08787 2.89908 2.10136 2.09728 2.08728 2.08740 2.88302 2.08777 2.09383 2.08112 2.56242 2.07410 2.06947 2.06964 1.73069 1.94258 1.90912 1.90638 1.92199 1.92782 1.85376 1.98397 1.92810 1.94354 1.86940 1.89391 1.83769 1.90797 1.88069 1.87864 1.94168 1.94399 1.90872 2.12817 2.12432 2.03067 1.95025 1.90526 1.92512 1.87047 1.92262 1.88824 2.16992 1.99395 2.11931 2.09727 2.14110 2.04481 -3.12836 1.04241 -1.01438 -3.12730 0.01655 3.08187 0.97990 -1.05570 -1.07354 3.10768 1.07208 0.94861 -1.15335 3.09423 3.12114 -1.08711 1.04733 1.00084 3.07577 -1.07297 -1.04124 1.03369 -3.11505 -0.17642 2.95737 1.95831 -1.19109 -2.34902 0.78476 -2.48943 1.72795 -0.34452 0.65995 -1.40586 2.80486 -3.13856 0.00315 0.00061 -3.14085 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00028 0.00001 0.00003 -0.00008 0.00011 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00006 0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00011 0.00007 -0.00006 -0.00010 -0.00002 -0.00001 -0.00008 0.00009 0.00015 -0.00013 -0.00007 0.00010 0.00007 -0.00013 0.00002 -0.00009 0.00007 -0.00010 -0.00003 0.00013 0.00018 0.00018 0.00011 0.00075 0.00091 -0.00005 -0.00004 -0.00007 -0.00008 -0.00007 -0.00010 -0.00003 -0.00002 -0.00004 -0.00018 -0.00007 -0.00021 -0.00019 -0.00008 -0.00022 -0.00018 -0.00007 -0.00022 0.00017 0.00000 0.00022 0.00005 0.00015 -0.00002 -0.00243 -0.00256 -0.00229 -0.00226 -0.00239 -0.00212 0.00022 0.00018 0.00005 0.00001 -0.00003 0.00008 0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00007 0.00001 -0.00001 -0.00003 0.00008 0.00000 -0.00003 0.00006 -0.00004 -0.00008 0.00004 0.00002 0.00008 -0.00007 -0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00004 0.00002 0.00001 -0.00005 0.00000 -0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00050 0.00055 0.00054 0.00163 0.00172 0.00004 -0.00009 0.00004 0.00003 -0.00010 0.00002 0.00002 -0.00011 0.00001 -0.00014 -0.00014 -0.00025 -0.00012 -0.00011 -0.00023 -0.00007 -0.00007 -0.00018 0.00048 0.00053 0.00057 0.00061 0.00049 0.00053 -0.00011 -0.00009 -0.00008 -0.00016 -0.00014 -0.00013 0.00015 0.00022 0.00005 0.00012 -0.00031 0.00009 0.00005 -0.00003 0.00008 -0.00001 0.00000 -0.00009 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00008 -0.00003 -0.00003 -0.00001 0.00010 0.00005 0.00000 0.00001 -0.00008 -0.00010 0.00005 0.00013 0.00016 -0.00013 -0.00013 -0.00006 0.00002 -0.00013 0.00011 0.00019 -0.00011 -0.00005 0.00005 0.00006 -0.00016 0.00006 -0.00013 0.00007 -0.00009 -0.00005 0.00014 0.00068 0.00073 0.00065 0.00238 0.00263 -0.00001 -0.00013 -0.00003 -0.00005 -0.00017 -0.00007 0.00000 -0.00012 -0.00003 -0.00032 -0.00021 -0.00046 -0.00031 -0.00020 -0.00045 -0.00025 -0.00014 -0.00040 0.00065 0.00053 0.00079 0.00066 0.00064 0.00051 -0.00254 -0.00266 -0.00237 -0.00242 -0.00253 -0.00224 0.00036 0.00040 0.00009 0.00013 3.58991 3.44106 2.37851 2.91365 2.90249 2.09002 2.08787 2.89900 2.10137 2.09731 2.08727 2.08742 2.88300 2.08773 2.09383 2.08113 2.56241 2.07410 2.06945 2.06962 1.73067 1.94255 1.90915 1.90646 1.92196 1.92779 1.85375 1.98407 1.92815 1.94355 1.86941 1.89383 1.83758 1.90801 1.88082 1.87879 1.94156 1.94386 1.90866 2.12818 2.12419 2.03078 1.95044 1.90516 1.92507 1.87052 1.92268 1.88808 2.16998 1.99382 2.11938 2.09717 2.14105 2.04496 -3.12767 1.04314 -1.01374 -3.12492 0.01918 3.08186 0.97978 -1.05573 -1.07359 3.10751 1.07200 0.94861 -1.15348 3.09420 3.12082 -1.08732 1.04686 1.00054 3.07558 -1.07342 -1.04149 1.03355 -3.11545 -0.17577 2.95789 1.95910 -1.19043 -2.34839 0.78527 -2.49198 1.72529 -0.34689 0.65753 -1.40839 2.80261 -3.13820 0.00355 0.00071 -3.14073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.006204 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.748982e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 5 8 6 4 5 10 11 6 12 13 14 15 7 16 17 18 9 19 20 21 1.8999 1.8209 1.2586 1.5419 1.5359 1.106 1.1049 1.5341 1.112 1.1098 1.1045 1.1046 1.5256 1.1048 1.108 1.1013 1.356 1.0976 1.0951 1.0952 -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 5 4 4 4 5 5 10 3 3 3 6 6 12 1 1 1 3 3 14 2 2 4 6 6 6 16 16 17 1 1 9 8 8 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 5 10 11 10 11 11 6 12 13 12 13 13 3 14 15 14 15 15 4 7 7 16 17 18 17 18 18 9 19 19 20 21 21 99.1614 111.3014 109.3847 109.2273 110.1219 110.4561 106.2128 113.6733 110.4721 111.3567 107.1086 108.5129 105.2916 109.3184 107.7554 107.638 111.2503 111.3823 109.3615 121.9351 121.7147 116.3486 111.741 109.1636 110.3012 107.1698 110.1577 108.1879 124.3275 114.2449 121.4274 120.1646 122.6762 117.1592 -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 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 8 8 8 5 5 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 12 12 13 13 2 2 2 4 4 4 1 1 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 5 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 3 14 15 9 19 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 2 7 2 7 2 7 16 17 18 16 17 18 20 21 20 -179.2416 59.7257 -58.1199 -179.1811 0.9483 176.578 56.1442 -60.4872 -61.5093 178.0569 61.4255 54.3515 -66.0823 177.2863 178.8282 -62.287 60.0074 57.3441 176.2289 -61.4766 -59.6586 59.2262 -178.4793 -10.1079 169.4448 112.2031 -68.2442 -134.589 44.9637 -142.634 99.004 -19.7398 37.8122 -80.5498 160.7064 -179.8265 0.1806 0.0352 -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 0 132.1393 AuxInfo=1/0/N:9,7,8,3,4,5,6,2,1/CRV:1.3,3.3,7.3,8.1/rA:21SO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s6;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.258089 0.000000 2.680825 2.783000 0.000000 4.097732 2.399799 1.534320 0.000000 1.825366 4.284266 1.522635 2.518498 0.000000 5.199170 1.208739 2.525034 1.516466 3.869770 0.000000 6.559539 2.376363 3.887446 2.548257 5.063279 1.504278 0.000000 1.761185 6.856739 4.131095 5.320870 2.802973 6.623717 7.862389 0.000000 2.667473 7.921287 5.280539 6.567192 4.065832 7.802181 9.094980 1.327911 0.000000 2.840139 2.811477 1.111425 2.172757 2.183960 2.775510 4.120275 4.408746 5.434970 0.000000 2.861672 2.594911 1.113197 2.172371 2.186112 2.720769 4.186876 4.428440 5.459816 1.763917 0.000000 4.424534 3.051648 2.182666 1.109757 2.737831 2.147990 2.866959 5.436265 6.716691 3.097814 2.562366 0.000000 4.435634 3.178055 2.182721 1.107908 2.778559 2.163640 2.721393 5.465404 6.736768 2.530295 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0.03435 -0.22780 0.06520 0.08407 -0.39801 0.16765 -0.40874 -0.34012 0.13423 -0.44137 0.16580 0.23627 0.03751 -0.16438 0.28016 1.58841 -0.51460 0.24300 0.09984 -0.03844 0.25600 -0.07442 -0.07732 0.21838 -0.39676 -0.15229 -0.76055 0.28938 -0.22531 -0.40619 0.03050 0.74501 -2.17853 0.79660 -0.94482 -1.00632 1.17333 1.11062 0.58876 -0.13894 -0.02474 0.48532 1.03568 -0.09376 0.41057 -0.03770 -0.37691 -0.34083 -0.17577 -0.59374 -0.54603 -0.89998 0.14704 0.27431 0.31182 0.08920 -0.61299 -0.10783 -0.02025 -0.62274 -0.17365 0.04791 -2.79627 -1.22306 -0.58695 2.09659 -0.64584 0.00034 -0.00055 0.08730 -0.04271 -0.27842 -0.05333 0.00105 -0.00540 0.01064 -0.00931 -0.00999 -0.05979 0.00004 -0.05569 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|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 0.74102 1.22739 0.97696 1.00878 1.07728 0.85584 1.78938 1.79718 1.81085 0.21163 0.21099 0.20907 0.59335 0.68686 0.85779 0.26777 0.53705 0.91171 1.13246 0.85921 0.97634 0.84213 1.35797 1.09681 0.94742 0.43094 0.19002 0.33766 1.17425 0.81428 0.72046 0.62258 0.83926 0.89131 0.94103 0.02792 0.10841 0.20191 1.17425 0.81415 0.72703 0.63067 0.87291 0.89991 0.91681 0.07604 0.15829 0.21820 1.17427 0.81419 0.71685 0.78047 0.84458 0.88037 0.94806 0.08373 0.14970 0.31737 1.17461 0.81391 0.79600 0.30958 0.94217 0.87594 0.65673 0.04687 0.01539 0.14648 1.17417 0.81425 0.72871 0.70591 0.89983 0.92977 0.92459 0.17818 0.21882 0.22092 1.17442 0.81424 0.76854 0.51755 0.90804 0.92346 0.79439 -0.00546 0.13363 0.28090 1.17434 0.81436 0.74837 0.54338 0.92998 0.93729 0.78716 0.10954 0.21440 0.26716 0.50791 0.26007 0.50560 0.24824 0.50650 0.26078 0.50858 0.26403 0.51097 0.23211 0.51134 0.23261 0.50973 0.25392 0.50605 0.25117 0.50614 0.23741 0.51356 0.23795 0.51639 0.26056 0.51667 0.25209 1.0013 -4.3028 0.0932 4.4188 -61.0227 -64.3913 -63.8601 -5.8989 1.3526 1.0306 2.0687 -1.3000 -0.7687 -5.8989 1.3526 1.0306 52.3979 -6.0895 -0.7161 2.5882 -28.6647 3.1584 32.9660 -1.3413 0.2382 -0.8789 -3170.3115 -271.0865 -97.9997 -28.9837 20.9847 28.3523 2.3975 20.0466 -0.0991 -616.8015 -627.5295 -57.3633 13.0618 5.4316 11.8170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:9,7,8,3,4,5,6,2,1/CRV:1.3,3.3,7.3,8.1/rA:21SO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s6;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461711 0.000000 2.810530 2.848119 0.000000 4.225042 2.445492 1.541853 0.000000 1.899864 4.362603 1.535890 2.541028 0.000000 5.382027 1.258629 2.574953 1.534130 3.925709 0.000000 6.755024 2.435270 3.958488 2.599745 5.138106 1.525626 0.000000 1.820884 7.031661 4.221555 5.371918 2.833142 6.739442 7.966987 0.000000 2.817628 8.239408 5.479676 6.701208 4.160882 8.031441 9.295107 1.355976 0.000000 2.959729 2.885583 1.105993 2.175437 2.179663 2.835376 4.200299 4.512698 5.676577 0.000000 2.985997 2.667434 1.104851 2.172556 2.183064 2.777192 4.262899 4.538829 5.702073 1.768126 0.000000 4.547095 3.084513 2.193890 1.111993 2.768697 2.143316 2.892206 5.469198 6.806628 3.102642 2.560788 0.000000 4.567081 3.215726 2.203496 1.109835 2.815791 2.160212 2.740956 5.504415 6.840352 2.544752 3.105861 1.766132 0.000000 2.471715 4.758718 2.192875 2.824821 1.104541 4.236138 5.346166 2.969045 4.276387 3.104641 2.536571 2.596728 3.207972 0.000000 2.470100 4.881681 2.194583 2.808554 1.104605 4.261253 5.274222 2.951915 4.267192 2.548431 3.108502 3.118822 2.629813 1.802537 0.000000 6.959725 3.269225 4.258530 2.748835 5.197033 2.190155 1.104798 7.975229 9.325805 4.714179 4.606539 2.644114 2.789266 5.208883 5.279689 0.000000 7.029612 3.016634 4.315290 3.019765 5.434630 2.159864 1.108005 8.204657 9.522833 4.337600 4.816864 3.528639 2.782775 5.794670 5.372928 1.780727 0.000000 7.548013 2.594815 4.739891 3.512560 6.028017 2.169383 1.101280 8.858715 10.168766 4.941002 4.846148 3.744885 3.803879 6.210235 6.267413 1.808855 1.789481 0.000000 2.482261 7.077542 4.243411 5.126683 2.718781 6.597412 7.681713 1.097566 2.143676 4.680005 4.706287 5.090055 5.133074 2.636729 2.600795 7.555261 7.904986 8.631739 0.000000 3.822075 9.156414 6.349633 7.457002 4.934057 8.855480 10.045629 2.128446 1.095115 6.602505 6.628732 7.476287 7.514544 4.922800 4.907607 9.988623 10.256663 10.958344 2.478568 0.000000 3.030493 8.460590 5.835014 7.191829 4.698970 8.409106 9.757935 2.154462 1.095207 5.908160 5.931708 7.386426 7.414240 4.926070 4.927064 9.890564 9.993545 10.572431 3.130804 1.869144 0.000000 5.8152845 0.3850933 0.3650613 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= 119 120 120 120 120 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 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= 3403 NPrTT= 16514 LenC2= 3086 LenP2D= 10285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.74D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -746.349846635990 -746.378238564905 -0.028391928915 -746.574803239279 -0.196564674374 -746.566682143093 0.008121096186 -746.629783364771 -0.063101221678 -746.634465969202 -0.004682604431 -746.634904183212 -0.000438214011 -746.634935502412 -0.000031319200 -746.634994025899 -0.000058523487 -746.634993875377 0.000000150521 -746.634994067045 -0.000000191668 -746.634994128086 -0.000000061040 -746.634994141855 -0.000000013770 -746.634994141969 -0.000000000114 -746.634994141990 -0.000000000021 -746.634994141992 -0.000000000002 -746.634994142 16 7.443859858913e+02 -2.733130518431e+03 7.544847978927e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185867. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.93941416e-01 -1.69286823e+00 3.66785934e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005208131 0.024019568 0.002914565 -0.000660541 0.075724329 -0.006592347 0.007469795 0.004292740 -0.002105108 -0.009978048 -0.000654865 0.001253649 0.007841170 -0.012211282 -0.001431747 0.003019764 -0.067390366 0.004933933 0.018426063 -0.000598722 -0.000738958 0.008691443 -0.009822561 -0.001365405 -0.035521222 0.003707647 0.000947839 -0.001373722 -0.002871296 -0.001714237 -0.001297399 -0.004277137 0.002380788 0.001429003 -0.000100407 -0.000785700 0.002275461 -0.000596623 0.000310958 0.000710820 0.001266535 -0.001387400 0.000391889 0.000730796 0.001740731 -0.003010666 -0.006212883 -0.002829124 -0.002150818 -0.002927121 0.005446160 -0.000179058 0.002704633 -0.000385805 0.000038764 -0.005654357 -0.000711704 -0.005230636 -0.009088262 -0.001079652 0.003899807 0.009959635 0.001198564 0.075724329 0.014676059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.646634400504 -746.646661781526 -0.000027381022 -746.646661187023 0.000000594503 -746.646661926323 -0.000000739300 -746.646661948806 -0.000000022483 -746.646661952319 -0.000000003512 -746.646661952469 -0.000000000150 -746.646661952488 -0.000000000019 -746.646661952501 -0.000000000013 -746.646661953 9 7.437740741758e+02 -2.710822008015e+03 7.437024495479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29184230. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -88.085105 -18.762762 -9.999631 -9.933798 -9.928357 -9.920454 -9.909061 -9.908070 -9.893160 -7.686308 -5.709411 -5.704599 -5.695664 -0.958679 -0.753413 -0.723823 -0.691551 -0.658765 -0.606351 -0.543686 -0.501907 -0.479855 -0.443411 -0.424949 -0.415809 -0.405361 -0.398050 -0.375829 -0.367710 -0.355324 -0.346472 -0.324455 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-0.00020 -0.00008 0.00071 0.01951 0.17339 -0.02788 0.02447 -0.39927 0.24277 -0.61988 -0.13275 0.16503 0.17928 0.46588 -0.03293 0.07632 -0.04808 0.39160 1.34484 0.36827 -0.00907 0.10033 -0.07311 0.05872 -0.21220 -0.02574 0.21191 -0.21720 -1.22683 -0.26469 0.12586 -0.35207 0.05453 0.30071 0.73562 -0.96820 1.31754 1.07054 -0.92840 0.97843 1.71274 0.94410 0.08016 1.47101 0.45173 -0.09341 0.08486 0.31595 -0.07591 0.30394 0.59053 0.01783 -0.46103 -0.38321 -1.01524 -0.22117 0.17332 0.30722 -0.55643 -0.01651 -0.14783 0.00925 -0.48602 0.16732 -0.05782 2.35164 1.51948 0.88627 2.46056 -0.60017 -0.00305 -0.00114 0.08098 -0.06199 -0.30085 -0.04768 0.00207 -0.00835 -0.00037 -0.01370 -0.01614 -0.04927 0.00047 -0.06056 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|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 0.74105 1.22735 0.97770 1.00846 1.07867 0.87788 1.78851 1.79598 1.81075 0.21205 0.21148 0.20935 0.57749 0.66624 0.85270 0.30211 0.54741 0.92598 1.13256 0.85914 0.97878 0.86814 1.35333 1.06661 0.94251 0.44411 0.21119 0.35023 1.17426 0.81428 0.72226 0.62038 0.83104 0.89211 0.94627 0.02085 0.11138 0.20079 1.17428 0.81417 0.72707 0.63912 0.86264 0.89745 0.91569 0.07437 0.16419 0.20872 1.17436 0.81420 0.71718 0.78879 0.82466 0.85984 0.94628 0.09691 0.16792 0.29642 1.17472 0.81392 0.79643 0.34875 0.92735 0.85825 0.63707 0.05312 0.00137 0.16589 1.17421 0.81428 0.72783 0.71401 0.89616 0.91738 0.92153 0.17742 0.20372 0.21995 1.17452 0.81427 0.76516 0.54116 0.90284 0.88793 0.78160 -0.00383 0.12741 0.29074 1.17439 0.81438 0.74839 0.56290 0.91260 0.93319 0.77823 0.09267 0.22040 0.27607 0.50970 0.26030 0.50863 0.24689 0.50546 0.26265 0.50773 0.26516 0.51079 0.23287 0.51109 0.23360 0.50685 0.26235 0.50160 0.25626 0.50494 0.23640 0.51114 0.25778 0.51027 0.27169 0.51081 0.26108 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 O C C C C C C C H H H H H H H H H H H H 0.188841 -0.206579 -0.333602 -0.477697 -0.686540 0.223130 -0.766483 -0.281815 -0.513229 0.229996 0.244484 0.231892 0.227116 0.256342 0.255315 0.230802 0.242141 0.258655 0.231088 0.218040 0.228104 0.00000 3.82791149e-01 -1.78635386e+00 2.49830623e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9730 -4.5405 0.0635 4.6440 -62.0637 -64.8588 -64.2371 -6.4178 1.5167 0.8293 1.6561 -1.1389 -0.5172 -6.4178 1.5167 0.8293 50.0930 -14.0957 -2.1894 2.9772 -38.2289 2.4948 34.2105 -3.7674 -0.3629 -1.2848 -3328.7596 -289.9376 -98.9898 -18.6540 26.9494 45.9251 0.8009 24.5075 -1.9240 -649.0169 -660.3207 -61.5505 11.1309 6.6449 18.0337 0 -746.646662 3.825E-9 1.357E-5 1.2312896,-0.8467777,-0.3845119,-4.7715122,1.1276549,0.616546 C01 [X(C7H12O1S1)] 0.3827911 -1.7863539 0.0249831 @ 0.000041927 -0.000005115 0.000005261 0.000010013 0.000015347 0.000000330 0.000004458 -0.000006668 -0.000005151 0.000022691 0.000030375 -0.000006317 -0.000043766 0.000027473 -0.000003922 -0.000020013 -0.000045988 -0.000001029 -0.000011129 0.000012282 0.000000057 -0.000031368 -0.000005345 -0.000007271 -0.000012162 0.000004272 -0.000003348 -0.000000033 0.000004947 -0.000006973 -0.000003689 0.000000734 -0.000002187 -0.000002523 -0.000013445 0.000009653 -0.000002384 -0.000004552 0.000006723 0.000007009 -0.000002657 0.000002010 0.000007863 -0.000005552 0.000002284 0.000003685 -0.000006649 0.000007882 0.000003073 -0.000003033 0.000002513 0.000002365 -0.000001383 -0.000000044 0.000010364 0.000001301 0.000007407 0.000006243 -0.000001820 0.000003033 0.000007376 0.000005478 -0.000010910 132.1393 AuxInfo=1/0/N:9,7,8,3,4,5,6,2,1/CRV:1.3,3.3,7.3,8.1/rA:21SO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s6;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000287575 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1393 0 1 AuxInfo=1/0/N:9,7,8,3,4,5,6,2,1/CRV:1.3,3.3,7.3,8.1/rA:21SO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s6;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13005.inp" -scrdir="/scratch/" chk=000287575-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 000287575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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| 0.000065 0.000021 0.192191 0.037612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.997936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.6988059773 122 276 122 39 39 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 0 132.1393 AuxInfo=1/0/N:9,7,8,3,4,5,6,2,1/CRV:1.3,3.3,7.3,8.1/rA:21SO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s6;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461711 0.000000 2.810530 2.848118 0.000000 4.225042 2.445492 1.541853 0.000000 1.899864 4.362603 1.535890 2.541028 0.000000 5.382027 1.258628 2.574953 1.534130 3.925710 0.000000 6.755024 2.435270 3.958488 2.599745 5.138107 1.525626 0.000000 1.820884 7.031662 4.221556 5.371918 2.833142 6.739443 7.966988 0.000000 2.817627 8.239408 5.479676 6.701208 4.160882 8.031441 9.295107 1.355975 0.000000 2.959728 2.885583 1.105992 2.175437 2.179663 2.835377 4.200300 4.512698 5.676576 0.000000 2.985998 2.667434 1.104851 2.172555 2.183065 2.777192 4.262899 4.538830 5.702073 1.768126 0.000000 4.547095 3.084513 2.193890 1.111993 2.768697 2.143317 2.892206 5.469199 6.806628 3.102642 2.560787 0.000000 4.567081 3.215727 2.203495 1.109835 2.815791 2.160213 2.740957 5.504416 6.840351 2.544753 3.105861 1.766132 0.000000 2.471715 4.758718 2.192874 2.824821 1.104541 4.236138 5.346165 2.969046 4.276387 3.104641 2.536571 2.596728 3.207971 0.000000 2.470101 4.881681 2.194583 2.808554 1.104604 4.261253 5.274222 2.951916 4.267192 2.548431 3.108502 3.118822 2.629812 1.802538 0.000000 6.959725 3.269225 4.258529 2.748835 5.197033 2.190155 1.104799 7.975229 9.325804 4.714179 4.606539 2.644114 2.789266 5.208882 5.279688 0.000000 7.029612 3.016634 4.315289 3.019765 5.434629 2.159864 1.108005 8.204657 9.522832 4.337600 4.816864 3.528639 2.782774 5.794669 5.372927 1.780727 0.000000 7.548013 2.594814 4.739890 3.512560 6.028017 2.169383 1.101280 8.858715 10.168766 4.941002 4.846147 3.744885 3.803880 6.210235 6.267413 1.808856 1.789482 0.000000 2.482262 7.077543 4.243412 5.126683 2.718781 6.597413 7.681713 1.097566 2.143675 4.680005 4.706287 5.090055 5.133074 2.636730 2.600795 7.555261 7.904986 8.631740 0.000000 3.822075 9.156414 6.349634 7.457002 4.934057 8.855481 10.045629 2.128445 1.095115 6.602504 6.628733 7.476287 7.514544 4.922800 4.907607 9.988623 10.256663 10.958344 2.478568 0.000000 3.030493 8.460590 5.835014 7.191829 4.698971 8.409106 9.757936 2.154462 1.095208 5.908160 5.931708 7.386426 7.414240 4.926071 4.927065 9.890564 9.993545 10.572431 3.130804 1.869144 0.000000 C7H12OS 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 0 132.1393 AuxInfo=1/0/N:9,7,8,3,4,5,6,2,1/CRV:1.3,3.3,7.3,8.1/rA:21SO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s6;s1;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 5.8152834 0.3850933 0.3650612 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= 3403 NPrTT= 16514 LenC2= 3086 LenP2D= 10285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.74D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -746.367940315128 -746.356860284962 0.011080030166 -746.572557823090 -0.215697538128 -746.554653853859 0.017903969231 -746.622473399189 -0.067819545330 -746.645075789087 -0.022602389898 -746.646532738141 -0.001456949055 -746.646627034894 -0.000094296753 -746.646631118689 -0.000004083795 -746.646658736850 -0.000027618160 -746.646658601037 0.000000135813 -746.646658751751 -0.000000150714 -746.646658820808 -0.000000069057 -746.646658839233 -0.000000018425 -746.646658839632 -0.000000000399 -746.646658839693 -0.000000000062 -746.646658839695 -0.000000000001 -746.646658840 17 7.437740886292e+02 -2.710822016305e+03 7.437024628586e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29184434. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29174842. 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= 7503 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= 4.90D-15 1.52D-09 XBig12= 2.08D+02 9.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 5.17D+01 2.91D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 2.18D-01 6.46D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 5.12D-05 1.93D-03. 31 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 1.22D-08 2.56D-05. 3 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 9.39D-13 1.17D-07. 1 vectors produced by pass 6 Test12= 4.90D-15 1.52D-09 XBig12= 2.27D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.816 -1.300 86.105 0.828 0.958 56.730 221.739 0.827 168.153 0.806 1.338 90.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT417.400S 2018-04-15T08:51:37.000+02:00 -88.08510 -18.76276 -9.99963 -9.93380 -9.92836 -9.92045 -9.90906 -9.90807 -9.89316 -7.68631 -5.70941 -5.70460 -5.69566 -0.95868 -0.75341 -0.72382 -0.69155 -0.65876 -0.60635 -0.54369 -0.50191 -0.47986 -0.44341 -0.42495 -0.41581 -0.40536 -0.39805 -0.37583 -0.36771 -0.35532 -0.34647 -0.32445 -0.31577 -0.30760 -0.30462 -0.27674 -0.26980 -0.20718 -0.18156 -0.06978 -0.02519 -0.00310 0.03706 0.07291 0.08448 0.09968 0.11377 0.12797 0.13142 0.14268 0.14809 0.14866 0.15765 0.17527 0.18154 0.19014 0.21156 0.21491 0.22645 0.23484 0.24753 0.25228 0.27210 0.27882 0.28313 0.29958 0.30361 0.30591 0.33543 0.34427 0.35543 0.36700 0.40463 0.41616 0.42593 0.43433 0.45444 0.46621 0.47927 0.50693 0.54184 0.56645 0.58132 0.60093 0.62553 0.66319 0.75805 0.76324 0.81676 0.83355 0.85082 0.87998 0.89688 0.90625 0.93293 0.97212 1.01512 1.02820 1.06525 1.07634 1.10530 1.11329 1.12606 1.17535 1.21323 1.25582 1.30572 1.42562 1.61662 5.12780 5.14425 5.26494 7.38800 22.36417 22.41074 22.51983 22.60552 22.61015 22.65787 22.67475 41.51433 191.63080 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 O C C C C C C C H H H H H H H H H H H H 0.188857 -0.206573 -0.333597 -0.477694 -0.686530 0.223116 -0.766477 -0.281831 -0.513233 0.229992 0.244481 0.231891 0.227115 0.256338 0.255312 0.230804 0.242142 0.258652 0.231088 0.218041 0.228105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O C C C C C C C 0.188857 -0.206573 0.140876 -0.018688 -0.174879 0.223116 -0.034879 -0.050744 -0.067087 0.00000 4.36052574e-01 -1.77377822e+00 4.15671964e-02 1.51816131e+02 -1.29954390e+00 8.61051860e+01 8.28061176e-01 9.58442871e-01 5.67300660e+01 -15.1356 -9.3010 -0.0011 0.0016 0.0026 2.8362 9.9398 27.9541 41.9094 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 -13.5240 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