Gaussian 09 GINC-KIMIK2021 CBGUSER 000223413 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 94.0483 0 1 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:4.3,6.1/rA:14OO1NCCC3CHHHHHHH/rB:;;s1;s1s3;s2s3s4;s4;s4;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19778.inp" -scrdir="/scratch/" chk=000223413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 5 5 7 7 7 4 5 6 5 6 11 6 7 8 9 10 12 13 14 1.4566 1.4509 1.208 1.4789 1.4013 1.0089 1.5422 1.5138 1.1115 1.1083 1.1074 1.0989 1.0978 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 1 6 6 7 1 1 1 3 3 9 2 2 3 4 4 4 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 5 6 11 11 6 7 8 7 8 8 3 9 10 9 10 10 3 4 4 12 13 14 13 14 14 110.1241 112.0518 122.8264 124.9678 105.1577 109.7566 103.9354 112.0229 111.9631 113.3414 104.6765 107.7309 105.4598 112.1578 113.4954 112.5907 124.4707 129.5588 105.9703 111.3245 112.1094 110.774 107.7271 108.0058 106.682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 11 11 11 5 5 11 11 1 1 7 7 8 8 1 1 1 6 6 6 8 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 7 8 3 9 10 1 9 10 1 9 10 2 4 2 4 2 3 2 3 2 3 12 13 14 12 13 14 12 13 14 -14.2985 106.3713 -132.1032 13.8218 -105.7205 133.8237 -7.9121 108.6124 -122.3887 167.7801 -75.6954 53.3035 179.4803 -0.6715 3.8979 -176.2539 -171.186 8.9764 69.6474 -110.1903 -58.9587 121.2037 179.5764 -59.6668 59.3782 -64.0016 56.7552 175.8001 63.8745 -175.3687 -56.3237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1573 LenP2D= 6122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.24D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.00583 0.00931 0.01012 0.02554 0.04912 0.05461 0.05712 0.05889 0.06417 0.07491 0.08099 0.11160 0.11202 0.15013 0.15960 0.15995 0.16006 0.16541 0.20324 0.23866 0.25753 0.26835 0.30456 0.31859 0.32441 0.32786 0.32894 0.33723 0.33849 0.33894 0.34993 0.36871 0.44534 0.46186 0.85520 RFO step: Lambda=-1.50391383D-06. 1 2 3 0.00281125 0.00000726 0.00000000 0.00001707 0.00001597 0.00001597 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.80982 2.78529 2.37888 2.77137 2.62236 1.92705 2.92032 2.90452 2.08726 2.09856 2.08974 2.08760 2.08683 2.08407 1.89742 1.98514 2.16337 2.13425 1.83389 1.95885 1.86624 1.95846 1.91107 1.93074 1.82136 1.92274 1.88806 1.95058 1.96299 1.91510 2.21832 2.21625 1.84845 1.90869 1.93935 1.92224 1.89388 1.90306 1.89604 -0.24875 1.88424 -2.27877 0.25743 -1.83887 2.35101 -0.17274 1.90476 -2.21517 2.99931 -1.20637 0.95688 -3.10319 0.01999 0.00852 3.13170 -3.01984 0.14014 1.13011 -1.99310 -1.02084 2.13914 -3.13796 -1.04766 1.05419 -1.07743 1.01287 3.11472 1.06242 -3.13046 -1.02861 0.00031 -0.00008 -0.00051 0.00024 0.00008 -0.00011 -0.00021 -0.00026 0.00000 0.00000 -0.00010 0.00002 -0.00006 -0.00001 -0.00003 -0.00002 -0.00004 0.00006 0.00004 -0.00005 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00006 0.00000 -0.00008 -0.00003 0.00008 -0.00004 0.00000 0.00004 0.00012 0.00001 0.00002 -0.00006 -0.00006 -0.00004 0.00002 0.00006 -0.00001 -0.00003 0.00005 -0.00008 -0.00001 0.00000 0.00002 0.00006 0.00008 0.00009 0.00000 0.00001 -0.00008 -0.00006 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 -0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00005 0.00006 0.00004 0.00012 -0.00008 -0.00024 0.00008 -0.00008 -0.00028 -0.00055 -0.00025 0.00018 0.00001 0.00003 -0.00002 -0.00026 -0.00020 0.00076 0.00012 -0.00029 0.00016 -0.00050 -0.00005 -0.00027 0.00010 0.00048 0.00020 -0.00065 -0.00015 -0.00004 -0.00001 0.00031 0.00048 -0.00012 -0.00014 0.00043 0.00023 0.00012 -0.00006 -0.00008 -0.00001 -0.00018 0.00091 0.00068 0.00072 -0.00014 0.00032 -0.00015 -0.00077 -0.00135 -0.00048 0.00183 0.00125 0.00212 0.00091 0.00140 -0.00165 -0.00117 -0.00099 -0.00145 -0.00066 -0.00113 -0.00134 -0.00180 0.00018 0.00029 0.00010 -0.00043 -0.00031 -0.00051 0.00041 0.00052 0.00033 0.00089 -0.00015 -0.00032 0.00073 0.00001 -0.00005 -0.00053 -0.00078 -0.00014 -0.00001 -0.00036 0.00005 -0.00002 0.00009 -0.00048 -0.00017 -0.00012 0.00006 0.00098 -0.00031 -0.00119 0.00054 0.00037 -0.00040 0.00070 0.00069 -0.00041 -0.00073 -0.00066 0.00044 -0.00010 0.00006 0.00004 0.00057 -0.00005 0.00014 -0.00024 -0.00018 -0.00026 0.00422 0.00535 0.00387 -0.00312 -0.00301 -0.00371 0.00049 0.00136 0.00089 0.00906 0.00992 0.00946 0.00191 0.00201 -0.00650 -0.00640 -0.00363 -0.00373 -0.00420 -0.00430 -0.00433 -0.00443 -0.00072 -0.00067 -0.00094 0.00069 0.00073 0.00047 0.00127 0.00131 0.00104 0.00100 -0.00025 -0.00056 0.00081 -0.00005 -0.00033 -0.00108 -0.00103 0.00004 0.00000 -0.00033 0.00003 -0.00028 -0.00011 0.00027 -0.00007 -0.00046 0.00017 0.00048 -0.00035 -0.00146 0.00064 0.00085 -0.00020 0.00005 0.00053 -0.00045 -0.00074 -0.00035 0.00093 -0.00029 -0.00015 0.00045 0.00079 0.00007 0.00008 -0.00032 -0.00019 -0.00045 0.00513 0.00602 0.00460 -0.00327 -0.00269 -0.00386 -0.00027 0.00001 0.00041 0.01090 0.01118 0.01157 0.00284 0.00341 -0.00813 -0.00757 -0.00461 -0.00517 -0.00486 -0.00542 -0.00566 -0.00623 -0.00054 -0.00038 -0.00085 0.00027 0.00043 -0.00004 0.00168 0.00184 0.00137 2.81082 2.78505 2.37832 2.77218 2.62231 1.92672 2.91924 2.90349 2.08730 2.09856 2.08941 2.08763 2.08656 2.08396 1.89769 1.98508 2.16291 2.13442 1.83437 1.95850 1.86478 1.95910 1.91192 1.93054 1.82141 1.92327 1.88761 1.94984 1.96264 1.91603 2.21803 2.21610 1.84890 1.90949 1.93942 1.92232 1.89356 1.90287 1.89559 -0.24362 1.89026 -2.27418 0.25416 -1.84156 2.34716 -0.17301 1.90478 -2.21476 3.01021 -1.19519 0.96845 -3.10035 0.02340 0.00039 3.12413 -3.02445 0.13497 1.12525 -1.99852 -1.02651 2.13291 -3.13850 -1.04804 1.05335 -1.07717 1.01329 3.11468 1.06410 -3.12863 -1.02724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000515 0.000099 0.008699 0.002810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.455825e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 5 5 7 7 7 4 5 6 5 6 11 6 7 8 9 10 12 13 14 1.4869 1.4739 1.2588 1.4665 1.3877 1.0198 1.5454 1.537 1.1045 1.1105 1.1058 1.1047 1.1043 1.1028 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 5 5 6 1 1 1 6 6 7 1 1 1 3 3 9 2 2 3 4 4 4 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 5 6 11 11 6 7 8 7 8 8 3 9 10 9 10 10 3 4 4 12 13 14 13 14 14 108.7143 113.7404 123.9522 122.2836 105.074 112.2338 106.9276 112.2112 109.496 110.6231 104.3563 110.1651 108.1777 111.7598 112.471 109.7271 127.1005 126.982 105.9082 109.36 111.1164 110.1364 108.5116 109.0375 108.6351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 5 5 4 4 4 6 6 6 11 11 11 5 5 11 11 1 1 7 7 8 8 1 1 1 6 6 6 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 7 8 3 9 10 1 9 10 1 9 10 2 4 2 4 2 3 2 3 2 3 12 13 14 12 13 14 12 13 -14.2521 107.9589 -130.5641 14.7495 -105.3594 134.7032 -9.8972 109.1349 -126.9199 171.8478 -69.1201 54.8251 -177.7997 1.1451 0.4882 179.433 -173.0241 8.0294 64.7503 -114.1962 -58.49 122.5635 -179.7919 -60.0267 60.4009 -61.7324 58.0329 178.4604 60.8723 -179.3624 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:4.3,6.1/rA:14OO1NCCC3CHHHHHHH/rB:;;s1;s1s3;s2s3s4;s4;s4;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.561038 0.000000 2.319404 2.310588 0.000000 1.456640 2.492091 2.351839 0.000000 1.450908 3.545613 1.478915 2.383530 0.000000 2.382226 1.207971 1.401267 1.542211 2.388901 0.000000 2.429860 3.196458 3.363990 1.513825 3.326961 2.533960 0.000000 2.033997 2.894444 3.131843 1.111529 3.151918 2.212730 2.204662 0.000000 2.076738 4.183391 2.156810 3.001601 1.108277 3.076077 3.491161 3.925774 0.000000 2.046442 4.276646 2.172380 3.175129 1.107355 3.180633 4.290285 3.682546 1.843204 0.000000 3.277721 2.669270 1.008930 3.332691 2.196104 2.145230 4.293502 4.053636 2.704575 2.609369 0.000000 3.394392 3.073879 3.941516 2.170065 4.222076 2.831537 1.098911 2.590361 4.443327 5.191657 4.780913 0.000000 2.712722 3.478783 3.282773 2.178926 3.212057 2.785785 1.097772 3.122444 3.045324 4.276584 4.111691 1.774074 0.000000 2.690932 4.221344 4.209455 2.163289 3.843781 3.491471 1.099058 2.535546 3.937072 4.690839 5.184005 1.778260 1.762304 0.000000 3.5003688 3.1382024 1.8828822 -9.96603 -9.89294 -0.99471 -0.96777 -0.84066 -0.71814 -0.63485 -0.58986 -0.54677 -0.47491 -0.45491 -0.44127 -0.40379 -0.38623 -0.36825 -0.36133 -0.33811 -0.32953 -0.31030 -0.23682 -0.21680 -0.20925 -0.02361 0.04374 0.05884 0.08821 0.10514 0.10902 0.12424 0.15228 0.16372 0.16811 0.17511 0.19696 0.20113 0.22267 0.25256 0.26278 0.28163 0.29330 0.32076 0.33458 0.35609 0.36978 0.37513 0.39730 0.43044 0.46013 0.51929 0.57557 0.59295 0.62799 0.67340 0.74676 0.78560 0.82021 0.82553 0.84807 0.89794 0.90727 0.92429 0.99012 1.00687 1.06025 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-0.40164 -0.06184 -0.07751 0.11921 0.26855 -0.28080 -1.13658 0.20969 -0.21723 0.43595 -0.61041 -0.28985 0.40456 0.56152 -0.40400 0.38181 0.45758 -0.18055 -0.23664 -0.58003 0.72039 -0.36519 -1.18280 0.16179 -0.51819 -0.54997 1.23758 -1.88195 0.74457 -0.49794 0.17750 -0.01894 0.56349 0.13212 -0.10131 0.04591 -0.02062 -0.14123 -0.01426 0.03202 0.03970 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13236 0.85938 0.94579 0.89583 0.97025 1.16450 1.29313 0.17196 0.39724 0.43070 1.13243 0.85925 0.97320 0.82305 1.17460 1.17253 1.06873 0.32104 0.30290 0.36883 1.15916 0.83120 0.82665 0.69241 0.96976 0.97332 1.17269 0.14207 0.17975 0.46592 1.17442 0.81406 0.75126 0.55163 0.73854 0.86836 0.95946 0.01217 0.06114 0.17644 1.17447 0.81431 0.75950 0.58739 0.87011 0.73883 0.94627 0.08919 0.06901 0.18013 1.17454 0.81409 0.79627 0.21776 0.83483 0.91210 0.75480 0.07034 0.11681 0.15067 1.17421 0.81433 0.73001 0.67349 0.91631 0.91713 0.89977 0.18784 0.20393 0.16616 0.51150 0.23730 0.51700 0.26292 0.51541 0.25427 0.49126 0.17918 0.50795 0.25650 0.51162 0.26313 0.51018 0.24909 -2.4823 0.6601 -1.1143 2.7998 -39.4150 -45.7428 -40.7260 9.3636 1.5850 0.3385 2.5463 -3.7815 1.2352 9.3636 1.5850 0.3385 -16.3609 -1.5336 -13.1892 -10.0602 2.8638 -7.2278 0.4064 -0.1295 -10.1581 2.3219 -366.6182 -369.3359 -92.6837 8.2473 -5.6293 31.6552 9.4100 2.8725 1.8481 -132.8768 -80.6782 -78.8848 3.5042 4.2086 -0.2578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:4.3,6.1/rA:14OO1NCCC3CHHHHHHH/rB:;;s1;s1s3;s2s3s4;s4;s4;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.629223 0.000000 2.322734 2.370212 0.000000 1.486894 2.512650 2.342958 0.000000 1.473913 3.605233 1.466543 2.406157 0.000000 2.407109 1.258850 1.387694 1.545367 2.390625 0.000000 2.510527 3.182894 3.412665 1.537006 3.414136 2.558580 0.000000 2.094568 2.852470 3.102418 1.104533 3.191966 2.178872 2.185929 0.000000 2.129353 4.229301 2.142775 3.048651 1.110510 3.078104 3.623194 3.991355 0.000000 2.100539 4.352853 2.147876 3.231134 1.105843 3.195226 4.398851 3.779546 1.812500 0.000000 3.303485 2.695461 1.019753 3.326379 2.204798 2.115948 4.321080 4.032227 2.673745 2.609462 0.000000 3.453967 2.981488 3.946576 2.169911 4.274255 2.812109 1.104709 2.521996 4.547617 5.260327 4.751971 0.000000 2.788580 3.469497 3.350235 2.191996 3.306981 2.809453 1.104305 3.108054 3.186991 4.380771 4.149430 1.792908 0.000000 2.775877 4.203911 4.261666 2.178468 3.950632 3.512115 1.102841 2.520390 4.111267 4.828011 5.226808 1.797620 1.792781 0.000000 3.4435954 3.0632169 1.8301444 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1573 LenP2D= 6107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.61D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.204874659885 -361.141737868900 0.063136790985 -361.320822290451 -0.179084421551 -361.344475554569 -0.023653264118 -361.365316848851 -0.020841294282 -361.367586706813 -0.002269857962 -361.367692557068 -0.000105850254 -361.367696532492 -0.000003975424 -361.367733555206 -0.000037022715 -361.367733448508 0.000000106699 -361.367733627629 -0.000000179121 -361.367733632691 -0.000000005062 -361.367733639364 -0.000000006674 -361.367733639920 -0.000000000555 -361.367733639929 -0.000000000010 -361.367733639924 0.000000000005 -361.367733640 16 3.600505105833e+02 -1.477291547710e+03 4.402399871310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.76614670e-01 2.59688964e-01 -4.38391088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.007828871 0.011283039 0.007081150 0.058138525 -0.047006353 0.004099394 -0.005894330 0.025966367 0.006035510 -0.000115365 0.000311641 0.007764908 -0.001940116 -0.005252460 -0.001755512 -0.054102557 0.031604778 -0.002620885 0.012488942 0.007522943 -0.003903105 0.006755343 -0.004518061 -0.006140929 -0.005611726 -0.004311111 -0.001400396 -0.002552756 -0.003842707 -0.006311161 0.000337258 -0.008970539 -0.002832932 0.003769431 -0.002167921 0.000777920 -0.003053462 -0.003104141 -0.003557541 -0.000390317 0.002484524 0.002763578 0.058138525 0.016342120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -361.374543098452 -361.375047083594 -0.000503985142 -361.374926178097 0.000120905497 -361.375062099188 -0.000135921091 -361.375068153638 -0.000006054451 -361.375105075380 -0.000036921741 -361.375105098050 -0.000000022670 -361.375105104753 -0.000000006703 -361.375105113602 -0.000000008849 -361.375105116666 -0.000000003064 -361.375105116831 -0.000000000165 -361.375105116833 -0.000000000002 -361.375105116830 0.000000000003 -361.375105117 13 3.597409386050e+02 -1.470307037254e+03 4.369453959545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 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= 3570 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 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 -18.781158 -18.745354 -14.042775 -10.011998 -10.000341 -9.968045 -9.896541 -0.980192 -0.944109 -0.846913 -0.714966 -0.639134 -0.590927 -0.546942 -0.478994 -0.454813 -0.436999 -0.406185 -0.379609 -0.363654 -0.357840 -0.333407 -0.329566 -0.309736 -0.237303 -0.218384 -0.209318 -0.031184 0.031275 0.053713 0.084194 0.102110 0.109409 0.118699 0.145534 0.163015 0.164474 0.171347 0.189319 0.195760 0.213774 0.248182 0.259119 0.275054 0.295119 0.315607 0.322439 0.359608 0.366606 0.375260 0.394941 0.417278 0.459331 0.494842 0.555167 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57.382999 80.075810 105.846396 105.844497 3.597409386050D+02 PT206S Sun Dec 3 13:18:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.261151 -0.196556 -0.412929 -0.107477 -0.229213 0.157787 -0.683172 0.251197 0.220086 0.230321 0.329567 0.235547 0.225256 0.240737 0.00000 -9.96805 -9.89654 -0.98019 -0.94411 -0.84691 -0.71497 -0.63913 -0.59093 -0.54694 -0.47899 -0.45481 -0.43700 -0.40618 -0.37961 -0.36365 -0.35784 -0.33341 -0.32957 -0.30974 -0.23730 -0.21838 -0.20932 -0.03118 0.03127 0.05371 0.08419 0.10211 0.10941 0.11870 0.14553 0.16301 0.16447 0.17135 0.18932 0.19576 0.21377 0.24818 0.25912 0.27505 0.29512 0.31561 0.32244 0.35961 0.36661 0.37526 0.39494 0.41728 0.45933 0.49484 0.55517 0.57129 0.62355 0.67207 0.74780 0.77762 0.81813 0.82936 0.84547 0.88352 0.90647 0.92711 0.99058 0.99815 1.05059 1.07635 1.09892 1.10136 1.14647 1.29640 1.38725 1.67377 1.68583 22.36962 22.46583 22.54338 22.62032 31.44338 41.51245 41.54596 1 2 3 4 5 6 7 8 9 10 11 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-0.14669 -0.40488 0.47126 -0.94803 -0.92200 -0.05046 0.56292 0.23467 -1.09152 -1.90695 -1.01906 -0.50842 0.18732 -0.01131 0.50155 0.19544 -0.09898 0.04065 -0.02324 -0.13550 -0.01356 0.02355 0.04161 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13243 0.85932 0.95011 0.91099 0.95782 1.15157 1.28913 0.18816 0.39762 0.43413 1.13253 0.85917 0.97619 0.84870 1.13797 1.17058 1.06658 0.32811 0.33452 0.38612 1.15915 0.83120 0.82777 0.68656 0.97323 0.97922 1.16616 0.12838 0.18084 0.46003 1.17446 0.81406 0.75021 0.56156 0.73145 0.85854 0.95807 0.01797 0.06174 0.17656 1.17447 0.81431 0.75840 0.59612 0.87347 0.72970 0.94906 0.08794 0.06521 0.17470 1.17459 0.81414 0.79511 0.23134 0.82997 0.90059 0.74375 0.06237 0.11839 0.16328 1.17424 0.81435 0.72922 0.68201 0.90556 0.91415 0.89601 0.17976 0.20032 0.17096 0.51401 0.23584 0.51558 0.26460 0.51568 0.25201 0.48631 0.17930 0.50498 0.25649 0.50926 0.26992 0.50869 0.25492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.271282 -0.240481 -0.392539 -0.104617 -0.223373 0.166462 -0.666576 0.250151 0.219813 0.232311 0.334393 0.238531 0.220823 0.236383 0.00000 -1.08337747e+00 2.38816946e-01 -4.86087542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7537 0.6070 -1.2355 3.0786 -39.2960 -46.0214 -40.8946 9.9019 2.0016 0.4964 2.7747 -3.9507 1.1761 9.9019 2.0016 0.4964 -17.6173 -3.5705 -14.0597 -9.6238 2.6288 -7.4449 0.5767 -0.9673 -10.0893 2.3290 -382.2851 -370.2277 -91.5600 8.9591 -2.0183 32.3404 9.3080 5.5661 1.3158 -137.4638 -83.6837 -79.2102 3.3058 5.7385 -0.1237 0 -361.3751051 3.356E-9 2.108E-4 2.0629108,-2.9372824,0.8743716,7.3618044,1.4881687,0.3690479 C01 [X(C4H7N1O2)] -1.0833775 0.2388169 -0.4860875 @ -0.000293298 0.000142462 -0.000062779 -0.000392852 0.000332991 0.000008796 -0.000009885 -0.000460392 0.000266995 0.000494938 -0.000399812 -0.000306789 -0.000269497 0.000365329 0.000018184 0.000470151 -0.000042426 0.000003671 -0.000213168 -0.000154209 0.000273561 -0.000099853 0.000085561 0.000024307 0.000028524 -0.000086627 -0.000036775 0.000150264 -0.000026113 0.000040349 0.000051479 0.000165901 -0.000198963 0.000038312 0.000046738 -0.000055614 0.000036150 0.000035222 0.000053571 0.000008736 -0.000004624 -0.000028515 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:4.3,6.1/rA:14OO1NCCC3CHHHHHHH/rB:;;s1;s1s3;s2s3s4;s4;s4;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000223413 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:4.3,6.1/rA:14OO1NCCC3CHHHHHHH/rB:;;s1;s1s3;s2s3s4;s4;s4;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12245.inp" -scrdir="/scratch/" chk=000223413-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 000223413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (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| 0.000512 0.000214 0.082031 0.027619 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.189932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 312.2456163026 84 196 84 27 27 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:4.3,6.1/rA:14OO1NCCC3CHHHHHHH/rB:;;s1;s1s3;s2s3s4;s4;s4;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.629222 0.000000 2.322733 2.370212 0.000000 1.486895 2.512650 2.342957 0.000000 1.473912 3.605233 1.466543 2.406157 0.000000 2.407109 1.258849 1.387694 1.545366 2.390625 0.000000 2.510527 3.182895 3.412665 1.537007 3.414135 2.558580 0.000000 2.094569 2.852470 3.102417 1.104532 3.191965 2.178872 2.185929 0.000000 2.129352 4.229301 2.142775 3.048651 1.110509 3.078104 3.623194 3.991355 0.000000 2.100538 4.352853 2.147876 3.231134 1.105844 3.195226 4.398851 3.779545 1.812500 0.000000 3.303485 2.695461 1.019754 3.326380 2.204798 2.115949 4.321080 4.032227 2.673745 2.609462 0.000000 3.453968 2.981488 3.946576 2.169911 4.274255 2.812109 1.104709 2.521997 4.547617 5.260327 4.751971 0.000000 2.788580 3.469497 3.350234 2.191996 3.306980 2.809453 1.104305 3.108055 3.186991 4.380771 4.149430 1.792909 0.000000 2.775878 4.203912 4.261665 2.178469 3.950632 3.512115 1.102841 2.520391 4.111267 4.828011 5.226809 1.797621 1.792781 0.000000 C4H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:4.3,6.1/rA:14OO1NCCC3CHHHHHHH/rB:;;s1;s1s3;s2s3s4;s4;s4;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;; 3.4435960 3.0632169 1.8301447 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= 1596 NPrTT= 8169 LenC2= 1573 LenP2D= 6107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.61D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.211895053787 -361.101917142352 0.109977911435 -361.324976683902 -0.223059541550 -361.360029085049 -0.035052401148 -361.372184432877 -0.012155347827 -361.375025513371 -0.002841080494 -361.375117796753 -0.000092283382 -361.375122406326 -0.000004609573 -361.375094770272 0.000027636054 -361.375094353358 0.000000416914 -361.375094896570 -0.000000543212 -361.375094899166 -0.000000002596 -361.375094906616 -0.000000007449 -361.375094907181 -0.000000000565 -361.375094907189 -0.000000000008 -361.375094907194 -0.000000000005 -361.375094907 16 3.597410033827e+02 -1.470307196639e+03 4.369454820470e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 939524096 MDV= 933108968 LenX= 933108968 LenY= 933101471 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7309657. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.42D-15 2.22D-09 XBig12= 9.19D+01 5.25D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.42D-15 2.22D-09 XBig12= 4.44D+01 1.99D+00. 42 vectors produced by pass 2 Test12= 3.42D-15 2.22D-09 XBig12= 1.56D-01 5.32D-02. 42 vectors produced by pass 3 Test12= 3.42D-15 2.22D-09 XBig12= 4.77D-05 8.05D-04. 23 vectors produced by pass 4 Test12= 3.42D-15 2.22D-09 XBig12= 3.96D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 3.42D-15 2.22D-09 XBig12= 8.19D-13 1.20D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 194 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.339 1.240 53.140 -4.117 0.626 40.067 119.268 15.369 86.518 -11.358 2.795 62.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT200.500S Sun Dec 3 13:19:30 2017 -18.78115 -18.74535 -14.04277 -10.01199 -10.00034 -9.96804 -9.89654 -0.98019 -0.94411 -0.84691 -0.71497 -0.63913 -0.59093 -0.54694 -0.47899 -0.45481 -0.43700 -0.40618 -0.37961 -0.36365 -0.35784 -0.33341 -0.32957 -0.30973 -0.23730 -0.21838 -0.20932 -0.03118 0.03128 0.05371 0.08419 0.10211 0.10941 0.11870 0.14554 0.16302 0.16447 0.17135 0.18932 0.19576 0.21378 0.24818 0.25914 0.27505 0.29512 0.31561 0.32244 0.35961 0.36660 0.37529 0.39494 0.41728 0.45932 0.49484 0.55517 0.57128 0.62356 0.67208 0.74780 0.77764 0.81814 0.82937 0.84547 0.88353 0.90648 0.92710 0.99058 0.99816 1.05058 1.07635 1.09892 1.10136 1.14648 1.29642 1.38726 1.67375 1.68584 22.36962 22.46583 22.54338 22.62032 31.44339 41.51245 41.54596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.271292 -0.240478 -0.392525 -0.104529 -0.223451 0.166444 -0.666602 0.250148 0.219834 0.232330 0.334388 0.238529 0.220825 0.236378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.271292 -0.240478 -0.058137 0.145619 0.228713 0.166444 0.029130 0.00000 -1.06824775e+00 -2.96740223e-01 4.87624421e-01 6.63389868e+01 1.23964400e+00 5.31396950e+01 -4.11719257e+00 6.25962685e-01 4.00671047e+01 -14.4269 -9.5583 -0.0008 -0.0002 0.0005 11.2772 53.9391 164.5995 217.0532 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 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 53.9107 164.5945 217.0511 230.7240 364.2186 444.2001 534.5381 620.5256 682.1683 723.1222 782.9239 814.5226 944.5651 1032.9676 1054.1929 1057.3908 1070.0133 1102.8491 1143.7653 1243.7375 1278.6612 1314.6269 1324.4866 1380.2457 1403.1774 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