Gaussian 09 GINC-KIMIK2028 CBGUSER 000014209 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.14416099999994 0 1 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,3,2,1/E:(1,2)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20SS1P4OOOO1CCCC3HHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s4;s5;s6s7s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31469.inp" -scrdir="/scratch/" chk=000014209.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 3 8 3 4 5 9 10 11 20 11 11 12 13 14 15 16 17 18 19 2.1276 1.8043 1.9621 1.6353 1.6352 1.4179 1.4181 1.3571 0.981 1.2244 1.5016 1.0935 1.0928 1.0928 1.0926 1.0927 1.0925 1.0929 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 11 1 1 1 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18 6 6 7 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 2 4 5 4 5 5 9 10 20 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 7 8 8 105.4091 118.6316 106.8842 106.959 112.2694 112.0264 97.937 120.3714 120.3753 111.9093 109.4096 108.3305 110.6566 109.7357 109.0603 109.6351 108.5297 111.0678 109.699 108.8278 108.8001 109.8687 111.1393 108.5293 109.6347 108.8352 109.8346 108.8204 123.2937 112.717 123.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 20 20 1 1 12 12 13 13 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 11 11 11 11 11 11 11 11 2 4 5 11 12 13 9 9 9 10 10 10 14 15 16 17 18 19 7 8 6 7 6 7 6 7 171.911 -59.9981 44.0906 -180.0 60.4026 -59.8104 -69.5098 62.2045 179.9972 69.5649 -62.0235 179.9969 160.5978 41.0027 -80.6503 -38.9576 -158.6048 82.6562 -0.2653 -179.5536 -150.8421 29.8754 -32.1134 148.6041 87.9964 -91.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 120 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 20 20 20 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= 4656 NPrTT= 21991 LenC2= 4154 LenP2D= 12758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00087 0.00270 0.00371 0.01128 0.01442 0.02184 0.02255 0.04263 0.06231 0.07313 0.08881 0.10021 0.10217 0.10518 0.10846 0.10895 0.11076 0.11554 0.14198 0.15194 0.15891 0.15952 0.16002 0.16033 0.16133 0.16378 0.16967 0.17461 0.19999 0.22473 0.24140 0.24688 0.24958 0.25160 0.25436 0.26025 0.32632 0.34151 0.34389 0.34477 0.34493 0.34504 0.34528 0.34561 0.34672 0.34942 0.42272 0.42872 0.43734 0.45071 0.51325 0.52383 0.92422 RFO step: Lambda=-2.29890607D-08. 1 2 3 0.00215101 0.00000300 0.00000000 0.00000152 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 4.34751 3.58661 3.89328 3.28736 3.28184 2.79932 2.79851 2.64731 1.88173 2.35667 2.86107 2.08307 2.08111 2.07808 2.08991 2.08729 2.08892 2.07822 2.08694 1.66018 2.00173 1.79774 1.80874 2.08126 2.08222 1.63492 2.03510 2.05106 1.91019 1.90636 1.90828 1.91180 1.92811 1.92588 1.88321 1.82054 1.93506 1.93108 1.92639 1.92780 1.92105 1.93729 1.81771 1.93444 1.92484 1.91889 1.92878 2.14537 1.91099 2.22682 3.10673 -0.88741 0.80739 3.02637 0.91463 -1.14564 -1.45812 0.78226 2.99411 1.68104 -0.57005 -2.78117 -3.09092 1.11879 -1.01777 -1.17204 3.04001 0.96565 0.00185 -3.13646 -3.13589 0.00918 -1.03626 2.10880 1.04472 -2.09340 0.00004 0.00001 0.00003 0.00000 0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00009 -0.00006 0.00000 0.00007 -0.00002 0.00000 -0.00011 -0.00001 0.00006 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00007 0.00027 0.00000 -0.00016 -0.00010 0.00006 -0.00016 0.00016 -0.00012 -0.00001 -0.00003 -0.00009 0.00008 0.00013 -0.00006 -0.00003 -0.00001 -0.00004 0.00005 0.00003 -0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00013 0.00019 -0.00002 -0.00304 -0.00313 -0.00308 -0.00053 -0.00023 -0.00032 -0.00195 -0.00223 -0.00201 0.00129 0.00127 0.00127 0.00132 0.00130 0.00134 0.00000 0.00024 0.00082 0.00109 0.00078 0.00104 0.00078 0.00104 0.00004 0.00000 0.00009 0.00000 0.00004 -0.00010 -0.00007 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00006 0.00005 -0.00004 -0.00007 0.00001 0.00003 0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00008 0.00004 0.00001 -0.00005 -0.00004 -0.00004 -0.00004 0.00003 0.00000 -0.00015 -0.00019 -0.00016 -0.00030 -0.00032 -0.00027 0.00000 -0.00002 -0.00002 0.00037 0.00035 0.00038 0.00052 0.00053 0.00052 0.00031 0.00030 0.00032 0.00006 -0.00003 -0.00010 -0.00020 -0.00011 -0.00021 -0.00007 -0.00017 0.00032 0.00009 0.00003 0.00000 0.00011 -0.00012 -0.00007 -0.00011 0.00000 0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00013 0.00029 0.00000 -0.00016 -0.00015 0.00006 -0.00012 0.00017 -0.00011 0.00006 0.00002 -0.00013 0.00002 0.00014 -0.00003 -0.00002 0.00003 -0.00003 0.00008 0.00000 -0.00006 -0.00003 0.00012 0.00004 -0.00002 -0.00006 -0.00003 -0.00005 -0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00018 -0.00334 -0.00345 -0.00335 -0.00053 -0.00025 -0.00034 -0.00158 -0.00188 -0.00163 0.00181 0.00180 0.00180 0.00163 0.00161 0.00166 0.00006 0.00021 0.00072 0.00088 0.00067 0.00083 0.00071 0.00087 4.34784 3.58669 3.89331 3.28736 3.28195 2.79920 2.79844 2.64720 1.88173 2.35672 2.86108 2.08309 2.08111 2.07809 2.08990 2.08732 2.08894 2.07823 2.08694 1.66005 2.00202 1.79774 1.80859 2.08112 2.08228 1.63479 2.03527 2.05095 1.91025 1.90638 1.90816 1.91182 1.92826 1.92585 1.88319 1.82057 1.93503 1.93116 1.92639 1.92773 1.92102 1.93742 1.81774 1.93443 1.92479 1.91886 1.92872 2.14535 1.91105 2.22678 3.10672 -0.88741 0.80721 3.02303 0.91118 -1.14899 -1.45865 0.78201 2.99377 1.67946 -0.57192 -2.78280 -3.08911 1.12059 -1.01597 -1.17042 3.04162 0.96731 0.00191 -3.13625 -3.13517 0.01006 -1.03560 2.10963 1.04543 -2.09253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.007825 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.893779e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 3 8 3 4 5 9 10 11 20 11 11 12 13 14 15 16 17 18 19 2.3006 1.898 2.0602 1.7396 1.7367 1.4813 1.4809 1.4009 0.9958 1.2471 1.514 1.1023 1.1013 1.0997 1.1059 1.1045 1.1054 1.0997 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 11 1 1 1 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18 6 6 7 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 2 4 5 4 5 5 9 10 20 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 7 8 8 95.1214 114.6907 103.0032 103.6334 119.2475 119.3022 93.6738 116.6029 117.5173 109.4457 109.2263 109.3366 109.5381 110.4728 110.3446 107.8999 104.3091 110.871 110.6427 110.374 110.4546 110.0678 110.9987 104.147 110.8354 110.2853 109.9445 110.5107 122.9206 109.4917 127.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 20 20 1 1 12 12 13 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 11 11 11 11 11 11 11 2 4 5 11 12 13 9 9 9 10 10 10 14 15 16 17 18 19 7 8 6 7 6 7 6 178.0028 -50.8446 46.2598 173.3983 52.4042 -65.6404 -83.5443 44.8204 171.5496 96.3164 -32.6613 -159.3494 -177.0965 64.1021 -58.3139 -67.1532 174.1796 55.3276 0.1062 -179.7059 -179.6732 0.5258 -59.3735 120.8256 59.858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.14416099999994 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,3,2,1/E:(1,2)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20SS1P4OOOO1CCCC3HHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s4;s5;s6s7s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.518098 0.000000 2.127600 1.962066 0.000000 3.036774 2.992632 1.635318 0.000000 3.038147 2.988355 1.635241 2.467143 0.000000 3.882752 7.263095 5.469623 5.532801 5.619993 0.000000 2.947961 6.401383 4.979765 5.644724 5.359057 2.272670 0.000000 1.804300 4.950306 3.134039 3.500121 3.327905 2.381274 2.410335 0.000000 3.566452 3.507930 2.651316 1.417914 3.837747 5.921719 6.061626 4.194986 0.000000 3.569037 3.500581 2.651471 3.837979 1.418118 6.090855 5.493221 3.891189 5.155122 0.000000 2.703929 6.173289 4.500243 4.892838 4.764302 1.357052 1.224427 1.501649 5.367133 5.119831 0.000000 2.385816 5.148092 3.247243 3.067966 3.510921 2.485879 3.225472 1.093460 3.629060 4.388580 2.135311 0.000000 2.416763 5.097317 3.276276 3.793300 2.923320 2.867055 2.934483 1.092775 4.769170 3.245884 2.126232 1.786857 0.000000 4.295850 4.557091 3.541295 2.046861 4.479924 5.954730 6.475704 4.543866 1.092831 5.863182 5.643355 3.751605 5.127462 0.000000 3.056396 3.649078 2.795585 2.077981 4.202599 5.453244 5.392357 3.867753 1.092585 5.392313 4.830851 3.415115 4.633851 1.777272 0.000000 4.294840 3.286631 3.066816 2.061286 4.292555 6.979716 6.959709 5.159837 1.092673 5.551464 6.351708 4.678695 5.678374 1.777036 1.788621 0.000000 3.060668 3.614219 2.785175 4.199656 2.078971 5.669604 4.727093 3.538051 5.386481 1.092512 4.561243 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-0.12147 -0.23782 -1.10069 0.15532 0.37784 0.13766 -1.11796 0.69878 -0.78917 -0.66612 0.21583 -0.72479 0.16133 -0.01478 -0.10008 -0.16785 0.20607 0.18120 -0.16930 0.32667 -0.19440 0.82552 0.23942 0.07804 -0.04353 0.32236 -0.00264 -0.01299 0.00050 -0.01495 0.00478 0.00633 0.00128 0.02879 0.06015 -0.05251 -0.01545 -0.01990 0.01041 0.00896 -0.00001 -0.08391 -0.00681 -0.00002 0.00648 0.00655 -0.00918 -0.00357 -0.00522 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74110 1.22726 0.97851 1.00772 1.08026 0.88840 1.78906 1.81065 1.79611 0.21194 0.20893 0.21107 0.58398 0.85630 0.67282 0.36518 0.93240 0.53613 0.74110 1.22727 0.97816 1.00939 1.07417 0.93587 1.79055 1.80438 1.80060 0.21302 0.21065 0.21040 0.59194 0.76497 0.72967 0.48727 0.88733 0.72058 0.74229 1.22724 0.95447 1.02585 1.00488 0.56626 1.83298 1.82987 1.83002 0.16191 0.16592 0.16455 0.63415 0.55030 0.57748 0.46452 0.41403 0.32653 1.13223 0.85956 0.92630 0.92571 1.32288 0.98235 1.16925 0.49692 0.19120 0.43250 1.13223 0.85956 0.92592 0.92893 1.32338 0.99270 1.15852 0.50070 0.20352 0.41931 1.13229 0.85945 0.95320 0.86375 1.02759 1.23792 1.21148 0.21455 0.46920 0.42204 1.13251 0.85917 0.97849 0.84054 1.28828 1.03476 1.06701 0.41250 0.34769 0.24034 1.17414 0.81419 0.71944 0.79769 0.84550 0.99195 0.89513 0.06124 0.30267 0.11836 1.17428 0.81443 0.74919 0.64748 0.99211 0.72718 0.94728 0.19997 0.05263 0.18255 1.17428 0.81443 0.74921 0.64901 0.99096 0.69851 0.97749 0.20840 0.03606 0.19402 1.17457 0.81404 0.81032 0.16936 0.89037 0.75191 0.82609 0.09381 0.12994 0.09378 0.50512 0.17964 0.50501 0.17925 0.51520 0.23844 0.51617 0.25922 0.51486 0.23095 0.51624 0.25658 0.51535 0.23929 0.51469 0.22756 0.47440 0.13323 -3.3408 0.7150 2.6032 4.2952 -87.9711 -73.7693 -99.4141 -1.9464 -4.1081 -4.3683 -0.9196 13.2822 -12.3625 -1.9464 -4.1081 -4.3683 -211.2862 5.5637 60.0912 -13.8334 21.7720 44.4121 -36.9849 1.5333 27.4128 3.7631 -2391.2263 -701.4048 -523.6741 -56.2292 51.7188 26.2707 -11.0895 111.0659 -7.6916 -551.7995 -624.3546 -215.2348 -27.0584 45.9501 4.1015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.14416099999994 AuxInfo=1/0/N:9,10,4,5,3,2;8,11,6,7,1/E:(1,2)(3,4);/CRV:6.1;2.3,4.1,5.1/rA:20S1S1POOOO1CCCC3HHHHHHHHH/rB:;s2;s3;s3;;;s1;s4;s5;s6s7s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.673850 0.000000 2.300606 2.060236 0.000000 3.181191 3.282212 1.739597 0.000000 3.192542 3.280676 1.736676 2.535626 0.000000 4.059853 7.402562 5.465212 5.272147 5.300866 0.000000 3.009089 6.678245 5.129861 5.410237 5.526665 2.327383 0.000000 1.897951 5.024276 3.110394 3.253918 3.209531 2.381209 2.480096 0.000000 3.826403 3.637713 2.743806 1.481336 3.952277 6.015395 5.901275 4.164887 0.000000 4.018713 3.569191 2.754198 3.926652 1.480907 6.268405 6.350401 4.275245 5.262837 0.000000 2.790512 6.329069 4.535650 4.626449 4.683037 1.400895 1.247095 1.514013 5.307101 5.622207 0.000000 2.490541 5.072826 3.084949 2.625882 3.268316 2.650209 3.188397 1.102312 3.450623 4.578398 2.162123 0.000000 2.492604 5.172861 3.236488 3.563510 2.743759 2.651563 3.181857 1.101277 4.743513 3.620714 2.159724 1.781609 0.000000 4.675375 4.647671 3.643757 2.051550 4.558471 6.186730 6.394644 4.642871 1.099675 5.939441 5.699332 3.736700 5.198948 0.000000 3.403795 3.913803 3.021367 2.141203 4.420913 5.656854 5.232505 3.905788 1.105932 5.713865 4.825427 3.294557 4.692550 1.810850 0.000000 4.385301 3.187665 2.969821 2.137295 4.292077 7.028863 6.753246 5.034725 1.104547 5.419644 6.233794 4.433888 5.543186 1.810597 1.811468 0.000000 3.714401 3.795994 3.063027 4.481526 2.142019 6.090037 5.901503 4.153649 5.756601 1.105409 5.331710 4.707168 3.500589 6.528591 6.019225 5.952812 0.000000 4.833925 4.598235 3.645614 4.517800 2.049057 6.429303 6.848659 4.715225 5.936635 1.099747 6.003801 4.968426 3.877931 6.470434 6.464400 6.164983 1.809505 0.000000 4.589581 3.120746 2.964836 4.185859 2.139183 7.248737 7.187604 5.129909 5.367893 1.104358 6.522805 5.349199 4.602734 6.089306 5.903976 5.297686 1.809521 1.811116 0.000000 4.760240 8.244218 6.361164 6.192946 6.258389 0.995769 2.412581 3.256639 6.837836 7.174056 1.970501 3.568806 3.566658 6.994648 6.382558 7.857937 6.916464 7.336413 8.162455 0.000000 1.0770487 0.3788838 0.3581255 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= 144 144 144 144 145 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 21991 LenC2= 4123 LenP2D= 12596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.11D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 144 144 144 145 145 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1594.90722337718 -1594.76170703729 0.145516339894 -1595.16827873434 -0.406571697050 -1595.01758852235 0.150690211986 -1595.22681209574 -0.209223573390 -1595.26165194299 -0.034839847253 -1595.26261587820 -0.000963935204 -1595.26289243678 -0.000276558584 -1595.26291861611 -0.000026179331 -1595.26292049809 -0.000001881979 -1595.26296874401 -0.000048245924 -1595.26296926247 -0.000000518457 -1595.26296904273 0.000000219738 -1595.26296933947 -0.000000296739 -1595.26296935126 -0.000000011786 -1595.26296935243 -0.000000001176 -1595.26296935258 -0.000000000143 -1595.26296935257 0.000000000005 -1595.26296935260 -0.000000000033 -1595.26296935 19 1.591362901031e+03 -5.767488338321e+03 1.586177542754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31435239e+00 2.81317133e-01 1.02418716e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016736359 -0.002833085 -0.054912280 0.029675548 -0.004739278 -0.040484255 0.019254276 -0.001891342 -0.014719856 -0.009033192 0.010682742 0.050011401 -0.010841426 -0.000848693 0.050867203 -0.000971892 0.013630014 0.026779990 -0.015696385 -0.014528665 -0.034835844 -0.005694523 0.010191949 0.030154962 0.004781927 0.022350997 -0.007211357 0.002223894 -0.024083406 -0.002938790 0.015767391 -0.001216716 0.002303757 -0.001027386 0.000452649 0.008124034 0.001059481 -0.004220530 0.005764904 -0.001547375 0.000628686 0.005955898 -0.005908066 0.003574799 -0.008572242 0.006638420 0.002563501 -0.004897121 -0.005903837 -0.004526284 -0.008500055 -0.001518056 0.000419700 0.006074824 0.006093714 -0.004076796 -0.004107276 -0.010616156 -0.001530241 -0.004857896 0.054912280 0.017133202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1595.30215526442 -1595.30221582465 -0.000060560230 -1595.30221602623 -0.000000201586 -1595.30238445121 -0.000168424974 -1595.30238291395 0.000001537261 -1595.30238529482 -0.000002380869 -1595.30238531687 -0.000000022056 -1595.30238543647 -0.000000119604 -1595.30238543796 -0.000000001481 -1595.30238543827 -0.000000000310 -1595.30238543835 -0.000000000083 -1595.30238543836 -0.000000000014 -1595.30238544 12 1.590058829111e+03 -5.695304062451e+03 1.551237549399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115115 -88.076979 -76.504129 -18.828924 -18.812646 -18.812303 -18.788078 -10.062187 -9.962970 -9.962243 -9.960117 -7.714846 -7.677485 -6.474896 -5.738102 -5.734285 -5.723589 -5.703908 -5.690347 -5.689704 -4.691706 -4.690888 -4.690143 -1.036512 -0.976270 -0.957859 -0.945081 -0.753023 -0.708297 -0.655612 -0.646962 -0.634711 -0.560796 -0.528696 -0.472387 -0.465149 -0.447946 -0.436486 -0.428952 -0.421596 -0.414256 -0.408852 -0.394516 -0.372426 -0.367008 -0.353563 -0.334172 -0.321307 -0.302104 -0.294915 -0.263542 -0.262623 -0.251854 -0.237498 -0.225166 -0.223173 -0.113497 -0.069949 -0.046346 -0.040380 -0.030214 0.005147 0.035770 0.063961 0.071209 0.086475 0.110504 0.114055 0.131750 0.152665 0.164211 0.164781 0.172501 0.176503 0.178249 0.214172 0.220339 0.226397 0.238051 0.242353 0.262957 0.276542 0.298462 0.299024 0.340455 0.342767 0.366421 0.410903 0.427788 0.456742 0.469312 0.474662 0.490677 0.545339 0.552608 0.563509 0.589138 0.593671 0.597844 0.626688 0.629409 0.638161 0.663830 0.712290 0.731887 0.746818 0.749705 0.772036 0.786378 0.821979 0.838912 0.846631 0.890538 0.912077 0.925234 0.955967 0.971811 1.014286 1.033810 1.052965 1.059241 1.085179 1.109727 1.154300 1.206556 1.500440 1.535441 1.589771 1.626218 4.597677 4.619131 4.704953 5.101932 5.105362 5.126463 5.130305 5.186104 5.221964 6.218543 7.270750 7.319186 22.351197 22.468017 22.479573 22.578309 41.403618 41.426275 41.469366 41.492845 166.578500 191.457488 191.545301 121.096269 121.096307 106.132586 29.116292 29.118324 29.118325 29.117187 15.958003 15.959447 15.959308 15.955091 18.394292 18.392999 15.607328 17.454803 17.460913 17.475453 17.448412 17.469449 17.470421 14.671017 14.674211 14.676450 2.514147 2.540156 2.855177 2.666464 1.800965 2.047096 1.922674 2.155739 1.691899 2.035221 2.224977 1.556953 1.667046 1.178646 1.885819 2.244603 1.585540 1.158655 1.314457 1.685478 1.592947 1.843952 2.233756 1.876940 1.952454 2.157249 2.405150 2.177304 2.202397 2.465613 1.882730 1.820582 1.863743 3.024411 2.285320 2.394698 2.523076 2.296006 2.356885 1.672178 1.978340 1.761381 1.487059 1.227636 1.321839 2.550033 1.221880 1.197648 1.194582 1.590042 1.474267 1.488476 1.548662 1.455999 1.213031 1.343581 1.374094 1.254357 1.610991 1.972223 2.135336 1.422078 2.051233 2.064997 2.284146 2.641719 2.855177 3.060020 2.759420 2.877893 2.709464 2.716176 2.533536 2.672951 2.575251 2.555148 2.722665 2.713434 2.429497 2.495927 2.815054 2.790455 2.792039 2.851747 2.695086 2.850785 2.867210 2.897674 2.839821 2.916778 2.979330 2.918283 2.698805 2.711350 2.794679 2.657345 2.601984 2.658262 2.735287 2.810098 3.090517 2.733506 4.782685 4.873551 5.164275 5.149472 11.760233 11.709987 11.480658 13.832991 13.828026 13.861331 13.841942 13.751548 13.783431 25.361719 29.505358 29.675102 57.405313 57.390901 57.390870 57.386400 105.853445 105.855083 105.849339 105.844477 431.418122 494.968431 495.107676 1.590058829111D+03 PT1960.100S 2017-04-20T09:32:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S P O O O O C C C C H H H H H H H H H 0.102173 -0.177319 0.526754 -0.438911 -0.444770 -0.391455 -0.201298 -0.720302 -0.487107 -0.492369 0.245820 0.315242 0.315741 0.246357 0.224609 0.254189 0.227173 0.245357 0.257747 0.392369 0.00000 -18.81230 -18.78808 -10.06219 -9.96297 -9.96224 -9.96012 -7.71485 -7.67749 -6.47490 -5.73810 -5.73428 -5.72359 -5.70391 -5.69035 -5.68970 -4.69171 -4.69089 -4.69014 -1.03651 -0.97627 -0.95786 -0.94508 -0.75302 -0.70830 -0.65561 -0.64696 -0.63471 -0.56080 -0.52870 -0.47239 -0.46515 -0.44795 -0.43649 -0.42895 -0.42160 -0.41426 -0.40885 -0.39452 -0.37243 -0.36701 -0.35356 -0.33417 -0.32131 -0.30210 -0.29492 -0.26354 -0.26262 -0.25185 -0.23750 -0.22517 -0.22317 -0.11350 -0.06995 -0.04635 -0.04038 -0.03021 0.00515 0.03577 0.06396 0.07121 0.08648 0.11050 0.11406 0.13175 0.15266 0.16421 0.16478 0.17250 0.17650 0.17825 0.21417 0.22034 0.22640 0.23805 0.24235 0.26296 0.27654 0.29846 0.29902 0.34046 0.34277 0.36642 0.41090 0.42779 0.45674 0.46931 0.47466 0.49068 0.54534 0.55261 0.56351 0.58914 0.59367 0.59784 0.62669 0.62941 0.63816 0.66383 0.71229 0.73189 0.74682 0.74971 0.77204 0.78638 0.82198 0.83891 0.84663 0.89054 0.91208 0.92523 0.95597 0.97181 1.01429 1.03381 1.05296 1.05924 1.08518 1.10973 1.15430 1.20656 1.50044 1.53544 1.58977 1.62622 4.59768 4.61913 4.70495 5.10193 5.10536 5.12646 5.13030 5.18610 5.22196 6.21854 7.27075 7.31919 22.35120 22.46802 22.47957 22.57831 41.40362 41.42628 41.46937 41.49284 166.57850 191.45749 191.54530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11512 -88.07698 -76.50413 -18.82892 -18.81265 -18.81230 -18.78808 -10.06219 -9.96297 -9.96224 -9.96012 -7.71485 -7.67749 -6.47490 -5.73810 -5.73428 -5.72359 -5.70391 -5.69035 -5.68970 -4.69171 -4.69089 -4.69014 -1.03651 -0.97627 -0.95786 -0.94508 -0.75302 -0.70830 -0.65561 -0.64696 -0.63471 -0.56080 -0.52870 -0.47239 -0.46515 -0.44795 -0.43649 -0.42895 -0.42160 -0.41426 -0.40885 -0.39452 -0.37243 -0.36701 -0.35356 -0.33417 -0.32131 -0.30210 -0.29492 -0.26354 -0.26262 -0.25185 -0.23750 -0.22517 -0.22317 -0.11350 -0.06995 -0.04635 -0.04038 -0.03021 0.00515 0.03577 0.06396 0.07121 0.08648 0.11050 0.11406 0.13175 0.15266 0.16421 0.16478 0.17250 0.17650 0.17825 0.21417 0.22034 0.22640 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-0.01236 0.00446 0.00818 -0.00903 -0.00160 -0.01383 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74116 1.22717 0.97978 1.00729 1.09129 0.90702 1.78789 1.81123 1.79283 0.21321 0.20954 0.21222 0.55016 0.85535 0.61995 0.42948 0.97117 0.52297 0.74115 1.22720 0.97906 1.00892 1.08499 0.92997 1.79100 1.80390 1.79784 0.21303 0.21114 0.21178 0.59218 0.75230 0.67999 0.53829 0.90911 0.75120 0.74239 1.22708 0.95675 1.02476 1.01427 0.61491 1.83085 1.82768 1.82769 0.16387 0.16673 0.16536 0.57947 0.51594 0.53892 0.51710 0.39393 0.29172 1.13250 0.85931 0.94635 0.95375 1.29957 0.95848 1.11756 0.50487 0.24461 0.44175 1.13249 0.85933 0.94492 0.95414 1.28085 0.98604 1.11242 0.49723 0.26131 0.43494 1.13238 0.85938 0.95558 0.88839 1.02417 1.26310 1.15530 0.23488 0.50967 0.38743 1.13257 0.85912 0.98154 0.85157 1.26510 1.01344 1.08868 0.40041 0.37163 0.24957 1.17425 0.81420 0.71571 0.81639 0.83384 0.98136 0.86119 0.06520 0.28393 0.13262 1.17438 0.81441 0.75019 0.67058 0.96556 0.71264 0.94550 0.19101 0.06894 0.18865 1.17439 0.81442 0.75091 0.66851 0.95580 0.68704 0.97948 0.18727 0.05462 0.20894 1.17468 0.81400 0.81139 0.21285 0.88749 0.71770 0.81580 0.09407 0.16315 0.06479 0.49803 0.18004 0.49968 0.18179 0.51099 0.23886 0.51009 0.25433 0.50871 0.24242 0.51094 0.25435 0.51094 0.23919 0.50843 0.24178 0.47081 0.14224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S P O O O O C C C C H H H H H H H H H 0.070276 -0.223064 0.600559 -0.458745 -0.463666 -0.410269 -0.213633 -0.678681 -0.481863 -0.481381 0.244083 0.321931 0.318537 0.250148 0.235582 0.248871 0.234710 0.249868 0.249790 0.386947 0.00000 -4.61695644e-01 4.82026071e-02 1.07167699e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1735 0.1225 2.7239 2.9685 -85.7969 -72.5680 -100.0196 -0.2165 -3.9768 -1.9107 0.3313 13.5601 -13.8914 -0.2165 -3.9768 -1.9107 -170.1084 5.2144 79.7055 -5.4599 9.7981 64.8648 -21.9212 -1.1266 35.8443 -7.9410 -2480.6864 -711.8842 -639.6430 60.4401 -1.0882 97.5569 1.9028 103.1655 10.5721 -552.7766 -651.9861 -232.8454 8.7383 53.1783 34.8544 0 -1595.3023854 8.97E-9 2.331E-5 0.2462905,10.0816222,-10.3279127,-0.1609354,-2.9566264,-1.4205659 C01 [X(C4H9O4P1S2)] -0.4616956 0.0482026 1.071677 @ -0.000036484 -0.000017638 -0.000025684 0.000030704 -0.000021812 -0.000002729 0.000007189 -0.000001006 0.000003615 0.000013360 0.000049008 -0.000041530 0.000008221 -0.000041096 0.000033087 0.000011755 0.000014315 -0.000039579 -0.000004765 -0.000008800 -0.000027749 -0.000016021 0.000004332 0.000016256 -0.000009410 -0.000054418 0.000002027 -0.000024118 0.000053404 0.000033288 -0.000004329 0.000002083 0.000052502 0.000010107 0.000007270 -0.000010679 0.000001577 0.000010393 0.000009526 0.000010232 0.000011226 -0.000036550 0.000005251 -0.000005355 -0.000030435 0.000007200 -0.000004920 -0.000031598 -0.000001358 -0.000011681 0.000031428 -0.000008568 0.000006770 0.000034025 -0.000003591 -0.000006378 0.000034191 0.000003049 0.000014303 -0.000003409 207.14416099999994 AuxInfo=1/0/N:9,10,4,5,3,2;8,11,6,7,1/E:(1,2)(3,4);/CRV:6.1;2.3,4.1,5.1/rA:20S1S1POOOO1CCCC3HHHHHHHHH/rB:;s2;s3;s3;;;s1;s4;s5;s6s7s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000014209 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H9O4PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.14416099999994 0 1 AuxInfo=1/0/N:9,10,4,5,3,2;8,11,6,7,1/E:(1,2)(3,4);/CRV:6.1;2.3,4.1,5.1/rA:20S1S1POOOO1CCCC3HHHHHHHHH/rB:;s2;s3;s3;;;s1;s4;s5;s6s7s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5366.inp" -scrdir="/scratch/" chk=000014209-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000014209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000459 0.000115 0.115110 0.037865 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.344779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.7053623394 152 336 152 56 56 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.14416099999994 AuxInfo=1/0/N:9,10,4,5,3,2;8,11,6,7,1/E:(1,2)(3,4);/CRV:6.1;2.3,4.1,5.1/rA:20S1S1POOOO1CCCC3HHHHHHHHH/rB:;s2;s3;s3;;;s1;s4;s5;s6s7s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.673849 0.000000 2.300605 2.060236 0.000000 3.181191 3.282212 1.739597 0.000000 3.192542 3.280676 1.736676 2.535626 0.000000 4.059853 7.402562 5.465212 5.272148 5.300867 0.000000 3.009089 6.678244 5.129861 5.410237 5.526665 2.327383 0.000000 1.897951 5.024276 3.110394 3.253919 3.209531 2.381209 2.480096 0.000000 3.826402 3.637713 2.743805 1.481336 3.952277 6.015396 5.901274 4.164887 0.000000 4.018713 3.569190 2.754198 3.926651 1.480907 6.268406 6.350402 4.275245 5.262836 0.000000 2.790512 6.329068 4.535649 4.626449 4.683036 1.400896 1.247095 1.514013 5.307100 5.622207 0.000000 2.490541 5.072825 3.084948 2.625882 3.268316 2.650210 3.188397 1.102312 3.450622 4.578398 2.162123 0.000000 2.492604 5.172860 3.236488 3.563510 2.743759 2.651563 3.181856 1.101277 4.743512 3.620715 2.159723 1.781609 0.000000 4.675375 4.647671 3.643757 2.051550 4.558471 6.186730 6.394643 4.642871 1.099675 5.939441 5.699333 3.736700 5.198948 0.000000 3.403795 3.913804 3.021367 2.141203 4.420913 5.656855 5.232504 3.905788 1.105932 5.713865 4.825427 3.294557 4.692549 1.810850 0.000000 4.385300 3.187664 2.969821 2.137295 4.292076 7.028863 6.753245 5.034725 1.104547 5.419643 6.233794 4.433888 5.543185 1.810597 1.811468 0.000000 3.714401 3.795993 3.063027 4.481525 2.142018 6.090037 5.901502 4.153649 5.756600 1.105408 5.331709 4.707167 3.500589 6.528590 6.019224 5.952811 0.000000 4.833925 4.598234 3.645613 4.517799 2.049057 6.429304 6.848659 4.715226 5.936635 1.099747 6.003800 4.968426 3.877931 6.470434 6.464400 6.164982 1.809504 0.000000 4.589581 3.120746 2.964836 4.185859 2.139182 7.248737 7.187604 5.129909 5.367892 1.104358 6.522804 5.349199 4.602734 6.089306 5.903976 5.297686 1.809521 1.811115 0.000000 4.760240 8.244217 6.361163 6.192946 6.258389 0.995768 2.412581 3.256639 6.837835 7.174056 1.970501 3.568806 3.566658 6.994648 6.382558 7.857936 6.916464 7.336413 8.162454 0.000000 C4H9O4PS2 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 0 207.14416099999994 AuxInfo=1/0/N:9,10,4,5,3,2;8,11,6,7,1/E:(1,2)(3,4);/CRV:6.1;2.3,4.1,5.1/rA:20S1S1POOOO1CCCC3HHHHHHHHH/rB:;s2;s3;s3;;;s1;s4;s5;s6s7s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.0770488 0.3788838 0.3581255 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= 4656 NPrTT= 21991 LenC2= 4123 LenP2D= 12596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.11D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 145 145 145 145 145 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1594.94839999920 -1594.36469521225 0.583704786950 -1595.03244175358 -0.667746541330 -1595.04697094652 -0.014529192934 -1595.25987299838 -0.212902051859 -1595.29375976176 -0.033886763384 -1595.30004190735 -0.006282145587 -1595.30220298381 -0.002161076462 -1595.30242321231 -0.000220228503 -1595.30243094608 -0.000007733774 -1595.30243330653 -0.000002360451 -1595.30227249992 0.000160806615 -1595.30227327521 -0.000000775286 -1595.30227273953 0.000000535675 -1595.30227340401 -0.000000664478 -1595.30227342112 -0.000000017114 -1595.30227342248 -0.000000001358 -1595.30227342281 -0.000000000330 -1595.30227342287 -0.000000000058 -1595.30227342288 -0.000000000007 -1595.30227342286 0.000000000019 -1595.30227342 21 1.590059331717e+03 -5.695305188121e+03 1.551238220641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.53D-15 1.59D-09 XBig12= 3.90D+02 7.36D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.53D-15 1.59D-09 XBig12= 2.51D+02 3.40D+00. 60 vectors produced by pass 2 Test12= 8.53D-15 1.59D-09 XBig12= 1.25D+00 3.03D-01. 60 vectors produced by pass 3 Test12= 8.53D-15 1.59D-09 XBig12= 7.53D-04 2.84D-03. 46 vectors produced by pass 4 Test12= 8.53D-15 1.59D-09 XBig12= 2.15D-07 6.15D-05. 6 vectors produced by pass 5 Test12= 8.53D-15 1.59D-09 XBig12= 2.38D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 8.53D-15 1.59D-09 XBig12= 3.87D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.912 -1.449 96.191 11.441 -3.323 103.047 330.216 -8.304 147.063 35.657 -18.169 253.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.800S 2017-04-20T09:34:52.000+02:00 -88.11505 -88.07699 -76.50412 -18.82892 -18.81265 -18.81230 -18.78807 -10.06218 -9.96301 -9.96221 -9.96012 -7.71480 -7.67750 -6.47489 -5.73805 -5.73424 -5.72354 -5.70392 -5.69036 -5.68972 -4.69170 -4.69088 -4.69014 -1.03651 -0.97627 -0.95785 -0.94508 -0.75302 -0.70830 -0.65562 -0.64695 -0.63471 -0.56079 -0.52869 -0.47238 -0.46515 -0.44794 -0.43648 -0.42895 -0.42160 -0.41426 -0.40886 -0.39451 -0.37242 -0.36701 -0.35356 -0.33416 -0.32130 -0.30210 -0.29491 -0.26355 -0.26261 -0.25185 -0.23747 -0.22518 -0.22316 -0.11349 -0.06994 -0.04632 -0.04038 -0.03021 0.00517 0.03577 0.06397 0.07120 0.08647 0.11048 0.11407 0.13176 0.15262 0.16423 0.16476 0.17250 0.17653 0.17823 0.21417 0.22034 0.22637 0.23801 0.24231 0.26301 0.27654 0.29845 0.29902 0.34044 0.34279 0.36646 0.41072 0.42782 0.45676 0.46938 0.47474 0.49068 0.54529 0.55265 0.56353 0.58911 0.59370 0.59787 0.62669 0.62943 0.63819 0.66382 0.71231 0.73187 0.74681 0.74972 0.77207 0.78641 0.82201 0.83893 0.84665 0.89057 0.91207 0.92523 0.95599 0.97184 1.01427 1.03382 1.05297 1.05923 1.08516 1.10970 1.15431 1.20657 1.50044 1.53544 1.58980 1.62623 4.59770 4.61912 4.70494 5.10193 5.10543 5.12650 5.13027 5.18613 5.22197 6.21856 7.27072 7.31924 22.35120 22.46801 22.47958 22.57831 41.40362 41.42628 41.46937 41.49285 166.57851 191.45747 191.54536 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 S S P O O O O C C C C H H H H H H H H H 0.070188 -0.223012 0.600918 -0.458636 -0.463835 -0.410281 -0.213665 -0.678774 -0.481882 -0.481609 0.244155 0.321922 0.318510 0.250087 0.235558 0.248879 0.234717 0.249983 0.249832 0.386944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S P O O O O C C C C 0.070188 -0.223012 0.600918 -0.458636 -0.463835 -0.023337 -0.213665 -0.038342 0.252642 0.252924 0.244155 0.00000 -5.28670843e-01 1.88696107e-01 -1.02387418e+00 1.63912121e+02 -1.44919865e+00 9.61910296e+01 1.14411407e+01 -3.32263431e+00 1.03047205e+02 -30.4621 -25.9144 -10.0635 0.0018 0.0021 0.0026 5.5313 14.8323 28.3634 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 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 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