Gaussian 09 GINC-KIMIK2027 CBGUSER 000277830 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.5535999999999 0 1 AuxInfo=1/0/N:13,15,9,10,7,8,11,14,12,1,6,3,5,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClOOO1O1N2C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s1s6s8;s2s4s7;s10;s3s5s8;s2;s9;s13;s13;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1464.inp" -scrdir="/scratch/" chk=000277830.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 000277830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 13 13 13 15 15 15 11 12 15 14 23 12 14 10 11 8 9 12 11 14 10 16 13 17 18 19 20 21 22 1.7094 1.3721 1.4559 1.3774 0.9977 1.205 1.2052 1.3637 1.3545 1.4061 1.3922 1.5046 1.4142 1.479 1.4155 1.091 1.4872 1.1057 1.1012 1.1011 1.0949 1.0955 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 12 14 10 8 8 9 7 7 11 7 7 10 6 6 9 1 1 6 2 2 4 10 10 10 17 17 18 3 3 5 2 2 2 20 20 21 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 23 11 9 12 12 11 14 14 10 16 16 9 13 13 6 8 8 4 7 7 17 18 19 18 19 19 5 8 8 20 21 22 21 22 22 116.4138 112.2389 118.5635 120.2528 121.1725 118.5354 116.9274 124.0005 119.0676 119.1831 120.7323 120.0818 121.3857 117.1886 121.4257 117.0493 119.2632 123.6861 123.409 108.3037 128.2035 112.143 111.536 111.5497 106.8368 106.8912 107.5951 120.2506 110.4913 129.2407 110.3357 102.3758 108.6854 112.2016 110.9752 111.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 15 15 12 12 12 23 23 11 11 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 7 7 16 16 6 6 6 9 9 9 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 15 15 15 14 14 10 10 11 11 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 13 4 7 20 21 22 5 8 9 13 1 8 11 14 11 14 10 16 10 16 2 4 2 4 1 6 1 6 3 5 3 5 6 13 6 13 17 18 19 17 18 19 4.7177 -178.368 -49.6038 -169.2006 72.2898 -3.4475 177.9302 -0.0065 179.9989 -179.7755 -0.1998 -0.4368 -179.6543 177.252 -1.9655 0.2568 -179.1255 -177.4923 3.1254 119.8638 -63.4142 -62.4086 114.3133 179.9866 0.4197 -0.7556 179.6775 -40.2535 141.2831 140.5447 -37.9187 -0.0251 179.9692 179.3613 -0.6444 -0.3323 119.4543 -120.1979 179.6732 -60.5402 59.8075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5525 LenP2D= 18468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.44D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00613 0.00888 0.00936 0.01514 0.01671 0.01730 0.01904 0.01988 0.02031 0.02119 0.02148 0.03055 0.04078 0.05852 0.06226 0.07337 0.07442 0.10179 0.10587 0.14922 0.15710 0.15952 0.15997 0.16003 0.16024 0.16056 0.16295 0.19079 0.21006 0.23688 0.24009 0.24447 0.24953 0.25001 0.25107 0.25458 0.25605 0.26434 0.28302 0.31911 0.32675 0.33070 0.33554 0.33589 0.33772 0.33866 0.34189 0.34268 0.34367 0.34737 0.37570 0.41304 0.43798 0.45267 0.46894 0.47641 0.48249 0.50661 0.51307 0.52528 0.86083 0.98142 RFO step: Lambda=-2.17133783D-07. 1 2 3 0.00211736 0.00000354 0.00000000 0.00000326 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.45124 2.62977 2.80523 2.63028 1.88242 2.36791 2.35543 2.59046 2.52673 2.68816 2.67263 2.83283 2.67635 2.84972 2.67496 2.06301 2.85474 2.07895 2.08935 2.08920 2.08357 2.07561 2.08353 2.01417 1.90978 2.07732 2.08671 2.08214 2.11433 2.02087 2.15032 2.11103 2.09237 2.08437 2.10645 2.10174 2.04722 2.13423 2.02582 2.07001 2.18734 2.15171 1.95122 2.18025 1.91567 1.93914 1.93986 1.89764 1.89896 1.87132 2.16340 1.93506 2.18291 1.92016 1.82781 1.92108 1.94278 1.90785 1.94306 -0.00280 3.13703 -1.05942 3.13430 1.04404 -0.07127 3.13221 0.00558 -3.13710 -3.13792 -0.00327 0.00486 -3.08995 -3.13614 0.05223 -0.00272 3.13960 3.13827 -0.00259 -3.14134 -0.00155 0.00085 3.14064 3.13249 -0.00200 -0.05474 3.09396 -1.58039 1.62393 1.61032 -1.46855 -0.00265 3.14008 3.13820 -0.00225 -0.01085 2.08854 -2.11234 3.12964 -1.05416 1.02815 -0.00004 -0.00001 0.00004 -0.00005 -0.00001 0.00002 0.00016 -0.00001 0.00002 0.00013 -0.00002 0.00003 0.00003 0.00010 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00004 -0.00009 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00014 -0.00013 0.00013 -0.00003 -0.00003 0.00002 0.00023 -0.00001 -0.00001 0.00013 0.00009 0.00019 -0.00009 -0.00009 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00007 -0.00016 0.00006 0.00001 0.00000 -0.00002 -0.00007 -0.00022 0.00030 0.00000 0.00004 -0.00005 -0.00006 0.00002 0.00004 0.00005 -0.00012 0.00006 -0.00006 0.00008 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00027 -0.00028 0.00004 0.00000 -0.00009 0.00006 0.00002 -0.00002 0.00009 -0.00049 0.00153 0.00144 0.00151 -0.00037 -0.00098 -0.00001 0.00009 0.00056 0.00049 0.00015 -0.00056 -0.00008 -0.00079 0.00028 0.00007 0.00052 0.00031 -0.00078 -0.00138 -0.00102 -0.00162 -0.00063 -0.00056 0.00005 0.00012 0.00146 0.00082 0.00073 0.00009 -0.00037 -0.00047 -0.00016 -0.00026 -0.00012 -0.00012 -0.00012 -0.00002 -0.00002 -0.00002 -0.00037 -0.00006 0.00012 -0.00018 -0.00003 -0.00003 0.00021 -0.00007 0.00010 0.00031 -0.00015 0.00010 0.00018 0.00021 0.00003 0.00006 -0.00010 0.00002 0.00002 0.00004 0.00000 0.00001 0.00003 0.00021 0.00016 0.00007 0.00005 0.00022 -0.00027 -0.00009 -0.00012 0.00017 0.00001 -0.00006 0.00005 0.00004 0.00002 -0.00006 -0.00001 0.00009 -0.00008 0.00041 -0.00053 0.00013 0.00006 0.00007 0.00011 -0.00012 -0.00013 0.00000 0.00008 0.00029 -0.00036 0.00008 0.00004 -0.00014 0.00011 0.00001 -0.00010 0.00034 0.00055 0.00465 0.00446 0.00462 -0.00046 -0.00057 -0.00009 0.00002 -0.00056 -0.00011 -0.00019 0.00049 -0.00031 0.00037 0.00001 0.00022 0.00014 0.00035 -0.00135 -0.00113 -0.00147 -0.00126 0.00071 0.00025 0.00003 -0.00043 0.00117 0.00104 0.00189 0.00176 0.00014 0.00001 -0.00008 -0.00020 -0.00049 -0.00055 -0.00044 -0.00037 -0.00043 -0.00032 -0.00023 -0.00019 0.00025 -0.00021 -0.00006 -0.00002 0.00043 -0.00008 0.00009 0.00044 -0.00006 0.00029 0.00009 0.00013 0.00005 0.00005 -0.00007 0.00001 0.00004 0.00005 0.00001 0.00000 0.00005 0.00014 0.00000 0.00012 0.00006 0.00022 -0.00028 -0.00016 -0.00033 0.00048 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00034 -0.00045 0.00010 0.00006 0.00006 0.00011 -0.00012 -0.00013 0.00001 0.00012 0.00056 -0.00063 0.00012 0.00004 -0.00024 0.00017 0.00003 -0.00012 0.00044 0.00006 0.00618 0.00589 0.00614 -0.00082 -0.00155 -0.00010 0.00012 0.00000 0.00039 -0.00004 -0.00007 -0.00040 -0.00042 0.00029 0.00030 0.00066 0.00066 -0.00213 -0.00251 -0.00249 -0.00288 0.00008 -0.00031 0.00008 -0.00031 0.00264 0.00187 0.00262 0.00185 -0.00023 -0.00046 -0.00024 -0.00046 -0.00060 -0.00067 -0.00055 -0.00039 -0.00045 -0.00033 3.45101 2.62958 2.80548 2.63007 1.88236 2.36789 2.35586 2.59038 2.52682 2.68860 2.67257 2.83312 2.67643 2.84985 2.67501 2.06306 2.85468 2.07896 2.08939 2.08926 2.08358 2.07562 2.08357 2.01431 1.90978 2.07745 2.08677 2.08237 2.11405 2.02071 2.15000 2.11151 2.09238 2.08435 2.10646 2.10172 2.04726 2.13421 2.02586 2.06999 2.18732 2.15205 1.95078 2.18035 1.91572 1.93920 1.93996 1.89752 1.89883 1.87133 2.16352 1.93562 2.18227 1.92028 1.82785 1.92084 1.94295 1.90788 1.94294 -0.00236 3.13708 -1.05324 3.14019 1.05017 -0.07209 3.13066 0.00548 -3.13698 -3.13792 -0.00289 0.00483 -3.09002 -3.13653 0.05181 -0.00243 3.13990 3.13893 -0.00193 3.13971 -0.00407 -0.00164 3.13776 3.13257 -0.00231 -0.05465 3.09365 -1.57775 1.62580 1.61294 -1.46669 -0.00288 3.13963 3.13797 -0.00271 -0.01145 2.08787 -2.11289 3.12926 -1.05461 1.02781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000031 0.008112 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.420082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 13 13 13 15 15 15 11 12 15 14 23 12 14 10 11 8 9 12 11 14 10 16 13 17 18 19 20 21 22 1.8263 1.3916 1.4845 1.3919 0.9961 1.253 1.2464 1.3708 1.3371 1.4225 1.4143 1.4991 1.4163 1.508 1.4155 1.0917 1.5107 1.1001 1.1056 1.1056 1.1026 1.0984 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 12 14 10 8 8 9 7 7 11 7 7 10 6 6 9 1 1 6 2 2 4 10 10 10 17 17 18 3 3 5 2 2 2 20 20 21 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 23 11 9 12 12 11 14 14 10 16 16 9 13 13 6 8 8 4 7 7 17 18 19 18 19 19 5 8 8 20 21 22 21 22 22 115.4034 109.4222 119.0218 119.5597 119.298 121.1423 115.7874 123.2043 120.9532 119.884 119.4254 120.6906 120.4208 117.297 122.2822 116.0709 118.6028 125.3252 123.2839 111.7968 124.9192 109.7596 111.1043 111.1456 108.7268 108.8024 107.2189 123.9538 110.8708 125.0714 110.0173 104.726 110.0697 111.3129 109.3119 111.3293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 15 15 12 12 12 23 23 11 11 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 7 7 16 16 6 6 6 9 9 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 12 12 15 15 15 14 14 10 10 11 11 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 4 7 20 21 22 5 8 9 13 1 8 11 14 11 14 10 16 10 16 2 4 2 4 1 6 1 6 3 5 3 5 6 13 6 13 17 18 19 17 18 -0.1605 179.7383 -60.7005 179.5822 59.8188 -4.0836 179.4626 0.3196 -179.7425 -179.7897 -0.1874 0.2787 -177.0413 -179.6875 2.9926 -0.156 179.8858 179.8095 -0.1486 180.0142 -0.089 0.0486 179.9454 179.4786 -0.1145 -3.1362 177.2707 -90.5496 93.0445 92.2644 -84.1415 -0.1518 179.9134 179.8058 -0.129 -0.6214 119.6644 -121.0283 179.3153 -60.3989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5535999999999 AuxInfo=1/0/N:13,15,9,10,7,8,11,14,12,1,6,3,5,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClOOO1O1N2C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s1s6s8;s2s4s7;s10;s3s5s8;s2;s9;s13;s13;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.054075 0.000000 4.159386 3.354156 0.000000 5.782585 2.270515 3.044756 0.000000 2.880509 5.101216 2.241100 4.132592 0.000000 2.619585 4.929420 4.706465 5.130016 4.358651 0.000000 3.983219 2.333035 2.876814 2.440949 3.618646 2.805050 0.000000 2.699109 3.434823 2.347514 3.192240 2.427973 2.441168 1.406050 0.000000 4.457698 2.912032 4.222216 3.441333 4.805408 2.423618 1.392230 2.426473 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97492 1.00873 1.10014 0.90137 1.79591 1.79183 1.80089 0.22713 0.22730 0.22729 0.84512 0.79426 0.90157 0.75909 0.66291 0.91721 1.13236 0.85930 0.95229 0.87562 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0.14685 0.13453 1.17433 0.81432 0.75440 0.66375 0.67364 0.98579 0.98991 0.04866 0.20292 0.19015 0.51247 0.22632 0.50420 0.23148 0.50714 0.25397 0.50704 0.25437 0.51188 0.24253 0.51446 0.24934 0.51363 0.24319 0.46733 0.14307 -3.5422 3.5904 1.5924 5.2890 -88.4864 -84.0196 -96.0455 5.2321 -5.8957 -6.5616 1.0307 5.4976 -6.5283 5.2321 -5.8957 -6.5616 -133.4652 42.4479 -9.5157 -34.7595 16.7344 14.4191 -13.4413 4.4037 9.0004 3.0227 -2443.5838 -1689.8784 -244.8115 0.2184 -78.1593 177.6869 -13.6752 -13.4449 45.2934 -636.7357 -479.8741 -319.0309 1.8524 -15.4587 15.1428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5535999999999 AuxInfo=1/0/N:13,15,9,10,7,8,11,14,12,1,6,3,5,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClOOO1O1N2C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s1s6s8;s2s4s7;s10;s3s5s8;s2;s9;s13;s13;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474204 0.000000 3.578016 4.837727 0.000000 5.554883 2.328220 3.058465 0.000000 3.540630 4.969141 2.330003 3.151647 0.000000 2.696226 5.004807 4.496571 5.131265 4.556076 0.000000 4.096792 2.394374 3.298834 2.442908 3.406705 2.814647 0.000000 2.796030 3.710648 2.388929 2.920234 2.446992 2.446120 1.422515 0.000000 4.562443 2.748438 4.547715 3.701028 4.660948 2.418240 1.414297 2.451287 0.000000 3.990940 4.163933 5.025899 4.889319 5.118148 1.370811 2.449266 2.821367 1.415526 0.000000 1.826320 4.796095 3.279789 4.327890 3.313763 1.337087 2.404627 1.416263 2.736728 2.333529 0.000000 5.316639 1.391614 3.507738 1.253044 3.626380 4.313690 1.499070 2.521467 2.537788 3.831701 3.788748 0.000000 5.140217 5.126907 6.500211 6.247265 6.595960 2.461832 3.851559 4.331015 2.563202 1.510666 3.696590 5.100986 0.000000 3.082867 4.364179 1.391882 2.706378 1.246440 3.804248 2.578202 1.508007 3.858129 4.326700 2.544968 2.983013 5.834726 0.000000 7.743731 1.484464 5.620627 2.731895 5.744760 6.465986 3.761761 4.947829 4.232363 5.647688 6.155243 2.431591 6.563630 5.286626 0.000000 5.653815 2.375489 5.376898 3.997796 5.503124 3.407368 2.170055 3.438549 1.091700 2.184720 3.828351 2.746071 2.800083 4.743034 3.772904 0.000000 4.972600 6.129626 6.892287 7.037655 6.975898 2.517924 4.597542 4.787814 3.456048 2.148514 3.854219 5.960372 1.100133 6.244652 7.588352 3.854769 0.000000 5.830692 5.184626 7.144496 6.509569 6.951592 3.198457 4.221881 4.852302 2.894427 2.169641 4.350870 5.329508 1.105636 6.329715 6.553791 2.875067 1.792694 0.000000 5.841351 5.167080 6.840140 6.501633 7.235312 3.206897 4.217073 4.856122 2.885446 2.170100 4.359637 5.319009 1.105559 6.352313 6.535953 2.856781 1.793480 1.779993 0.000000 7.913708 2.130689 5.774942 2.720984 5.516638 6.842231 4.108101 5.155280 4.732463 6.123942 6.420525 2.724860 7.111435 5.298754 1.102578 4.381207 8.106556 7.017025 7.226867 0.000000 8.530296 2.058877 6.611790 3.796481 6.746694 6.979539 4.452571 5.755382 4.613921 5.994859 6.851451 3.309377 6.690511 6.259386 1.098367 3.915805 7.764142 6.576202 6.552420 1.817255 0.000000 7.906704 2.131331 5.374520 2.707813 5.858853 6.842969 4.107830 5.152442 4.737543 6.128771 6.418592 2.719261 7.119803 5.313018 1.102555 4.389823 8.111055 7.253119 7.013893 1.798712 1.817414 0.000000 4.168902 5.499318 0.996135 3.454481 2.422153 5.409112 4.162914 3.259547 5.471372 5.981456 4.140577 4.166015 7.467188 1.962580 6.100305 6.271746 7.845188 8.081505 7.829990 6.134022 7.143817 5.776856 0.000000 0.6616681 0.4464716 0.2807571 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5483 LenP2D= 18288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.98D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1162.17200665393 -1162.03874237716 0.133264276769 -1162.36711442217 -0.328372045017 -1162.32648485811 0.040629564062 -1162.46776655285 -0.141281694741 -1162.50598739671 -0.038220843856 -1162.50645716495 -0.000469768243 -1162.50665015660 -0.000192991649 -1162.50666400863 -0.000013852024 -1162.50666500622 -0.000000997590 -1162.50687927096 -0.000214264745 -1162.50687928382 -0.000000012855 -1162.50687942525 -0.000000141431 -1162.50687964572 -0.000000220477 -1162.50687967134 -0.000000025617 -1162.50687967273 -0.000000001391 -1162.50687967290 -0.000000000170 -1162.50687967291 -0.000000000007 -1162.50687967292 -0.000000000016 -1162.50687967 19 1.158994782464e+03 -4.940978047020e+03 1.517777099018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39361022e+00 1.41256893e+00 6.26499183e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037573498 -0.030807503 0.009234836 0.009487566 0.009282498 0.012354742 -0.025911942 0.006595025 0.016696304 -0.027324318 -0.035693726 -0.052597696 0.032400985 -0.053719354 -0.030264234 0.000463395 -0.005428547 0.001124056 -0.012217576 -0.005359887 -0.001233016 0.010545734 -0.002477735 -0.003239014 0.005054533 0.008884701 0.000871767 -0.000657970 -0.005904443 0.000295222 -0.019721490 0.036026123 -0.008088181 0.030685424 0.026265422 0.039259452 0.012871719 0.012448364 -0.000179360 -0.028046023 0.034176883 0.016878719 -0.003340979 0.005546954 0.004894026 -0.000690356 0.000945079 -0.000301729 -0.003327116 -0.004118353 0.000089701 -0.002603475 0.001960606 -0.002349721 -0.003075945 0.002254409 0.001316779 -0.004501789 0.000212682 -0.003636145 -0.006973168 0.000055469 0.000957727 -0.005030343 -0.003894892 0.000645958 0.004339636 0.002750228 -0.002730192 0.053719354 0.017716417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.52736178448 -1162.52746721408 -0.000105429599 -1162.52746482348 0.000002390606 -1162.52746810662 -0.000003283141 -1162.52758489118 -0.000116784563 -1162.52758475690 0.000000134277 -1162.52758502962 -0.000000272717 -1162.52758514196 -0.000000112345 -1162.52758518021 -0.000000038241 -1162.52758518161 -0.000000001403 -1162.52758518170 -0.000000000091 -1162.52758518169 0.000000000015 -1162.52758518170 -0.000000000011 -1162.52758518 13 1.158135055588e+03 -4.901343525504e+03 1.498534907169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711371 -18.833411 -18.816322 -18.786544 -18.775490 -14.032787 -10.057049 -10.054463 -10.017030 -9.981631 -9.973040 -9.969520 -9.968494 -9.943290 -9.909965 -9.190306 -7.016211 -7.002572 -7.001661 -1.035402 -1.024490 -0.956975 -0.945955 -0.914402 -0.794089 -0.786988 -0.727175 -0.696981 -0.669696 -0.618054 -0.608605 -0.572028 -0.532831 -0.502212 -0.484902 -0.470415 -0.447358 -0.429244 -0.423378 -0.420795 -0.413457 -0.412216 -0.391042 -0.386999 -0.384987 -0.369198 -0.363391 -0.358112 -0.342702 -0.328134 -0.304723 -0.285527 -0.284839 -0.277697 -0.275977 -0.256306 -0.252823 -0.242473 -0.233695 -0.122146 -0.079978 -0.061647 -0.028846 -0.025570 0.022463 0.037598 0.065627 0.074980 0.085388 0.101359 0.129526 0.136669 0.138743 0.155130 0.156132 0.171224 0.173648 0.187068 0.194378 0.205976 0.210521 0.220398 0.231095 0.235161 0.237434 0.245197 0.254347 0.264622 0.274606 0.278164 0.289091 0.298239 0.313821 0.319784 0.331692 0.347469 0.352433 0.371380 0.386672 0.390880 0.399182 0.407692 0.423398 0.430591 0.435724 0.454573 0.468357 0.486544 0.499682 0.521976 0.538874 0.571006 0.589140 0.603379 0.608876 0.637874 0.651293 0.655799 0.662333 0.689614 0.720476 0.728323 0.742130 0.745992 0.761056 0.773987 0.797610 0.808870 0.814213 0.841862 0.854741 0.869313 0.897931 0.936316 0.942649 0.961574 0.987279 0.999833 1.030723 1.048411 1.058742 1.080342 1.088926 1.111392 1.147427 1.160468 1.176947 1.199465 1.260649 1.351684 1.436509 1.619160 1.654015 1.706471 1.742778 5.881660 5.907149 5.921046 8.859736 22.249603 22.469419 22.488780 22.498784 22.516074 22.577108 22.615565 22.670866 22.733339 31.505218 41.451073 41.495300 41.516057 41.536008 217.767376 137.016773 29.115884 29.115914 29.116625 29.116847 22.044847 15.955268 15.956680 15.955515 15.956445 15.953461 15.958354 15.952211 15.952606 15.955240 21.398257 20.478897 20.497381 20.498112 2.485088 2.520914 2.820006 2.855489 1.868952 2.376978 1.766048 2.158452 1.662049 1.623968 1.656331 1.895128 1.823813 1.845889 1.563450 1.551353 1.795254 1.331464 2.057829 1.787729 1.997826 1.362246 1.639053 1.550837 1.831690 1.237582 1.311111 1.823396 1.197205 2.295979 2.164935 1.662318 2.053758 1.892856 2.403725 2.413736 2.419981 2.158405 2.006211 2.203169 1.935784 1.642866 2.437533 2.210461 2.857197 2.071966 1.655847 1.986340 1.153254 1.284389 1.260192 1.559095 1.959814 2.205098 1.563855 1.094480 2.037635 1.174721 1.751804 1.871629 1.251451 1.667999 1.494828 1.554204 1.348647 1.392508 1.306519 2.238173 1.388695 1.330910 1.712712 1.376996 2.039250 1.843017 1.911604 2.115081 1.855133 2.422117 2.094987 2.144219 2.215547 2.126485 1.632870 1.668266 2.174534 2.244184 2.589464 2.736061 2.569892 2.026309 2.330854 2.963749 3.354126 2.646391 2.893833 2.516802 2.212196 2.346858 2.579018 2.336939 2.490053 2.797117 2.813729 2.827045 2.748449 2.469012 2.739034 2.883116 2.688901 2.750461 2.719752 2.951369 2.743278 2.915609 2.758511 2.884699 2.765902 2.788148 2.889912 2.511563 2.529408 2.626658 2.956662 2.662236 2.869212 3.050882 3.196940 3.275190 3.243667 2.688210 3.082989 4.097177 4.831207 5.193131 5.264374 5.276441 16.514812 16.578206 16.513487 34.887817 57.412004 57.410278 57.390935 57.402256 57.400131 57.398355 57.389087 57.397075 57.390524 80.068902 105.854609 105.846280 105.843619 105.839784 561.992793 1.158135055588D+03 PT1890.300S 2018-03-26T02:10:12.000+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 21 22 23 Cl O O O O N C C C C C C C C C H H H H H H H H 0.096465 -0.244899 -0.432764 -0.187047 -0.176058 0.065310 0.336200 0.225354 -0.400785 0.189017 -0.513587 0.121550 -0.792326 0.093850 -0.497875 0.261211 0.264321 0.238898 0.238598 0.245595 0.236197 0.243184 0.389593 0.00000 -14.03279 -10.05705 -10.05446 -10.01703 -9.98163 -9.97304 -9.96952 -9.96849 -9.94329 -9.90997 -9.19031 -7.01621 -7.00257 -7.00166 -1.03540 -1.02449 -0.95697 -0.94596 -0.91440 -0.79409 -0.78699 -0.72718 -0.69698 -0.66970 -0.61805 -0.60860 -0.57203 -0.53283 -0.50221 -0.48490 -0.47042 -0.44736 -0.42924 -0.42338 -0.42080 -0.41346 -0.41222 -0.39104 -0.38700 -0.38499 -0.36920 -0.36339 -0.35811 -0.34270 -0.32813 -0.30472 -0.28553 -0.28484 -0.27770 -0.27598 -0.25631 -0.25282 -0.24247 -0.23370 -0.12215 -0.07998 -0.06165 -0.02885 -0.02557 0.02246 0.03760 0.06563 0.07498 0.08539 0.10136 0.12953 0.13667 0.13874 0.15513 0.15613 0.17122 0.17365 0.18707 0.19438 0.20598 0.21052 0.22040 0.23110 0.23516 0.23743 0.24520 0.25435 0.26462 0.27461 0.27816 0.28909 0.29824 0.31382 0.31978 0.33169 0.34747 0.35243 0.37138 0.38667 0.39088 0.39918 0.40769 0.42340 0.43059 0.43572 0.45457 0.46836 0.48654 0.49968 0.52198 0.53887 0.57101 0.58914 0.60338 0.60888 0.63787 0.65129 0.65580 0.66233 0.68961 0.72048 0.72832 0.74213 0.74599 0.76106 0.77399 0.79761 0.80887 0.81421 0.84186 0.85474 0.86931 0.89793 0.93632 0.94265 0.96157 0.98728 0.99983 1.03072 1.04841 1.05874 1.08034 1.08893 1.11139 1.14743 1.16047 1.17695 1.19946 1.26065 1.35168 1.43651 1.61916 1.65402 1.70647 1.74278 5.88166 5.90715 5.92105 8.85974 22.24960 22.46942 22.48878 22.49878 22.51607 22.57711 22.61557 22.67087 22.73334 31.50522 41.45107 41.49530 41.51606 41.53601 217.76738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71137 -18.83341 -18.81632 -18.78654 -18.77549 -14.03279 -10.05705 -10.05446 -10.01703 -9.98163 -9.97304 -9.96952 -9.96849 -9.94329 -9.90997 -9.19031 -7.01621 -7.00257 -7.00166 -1.03540 -1.02449 -0.95697 -0.94596 -0.91440 -0.79409 -0.78699 -0.72718 -0.69698 -0.66970 -0.61805 -0.60860 -0.57203 -0.53283 -0.50221 -0.48490 -0.47042 -0.44736 -0.42924 -0.42338 -0.42080 -0.41346 -0.41222 -0.39104 -0.38700 -0.38499 -0.36920 -0.36339 -0.35811 -0.34270 -0.32813 -0.30472 -0.28553 -0.28484 -0.27770 -0.27598 -0.25631 -0.25282 -0.24247 -0.23370 -0.12215 -0.07998 -0.06165 -0.02885 -0.02557 0.02246 0.03760 0.06563 0.07498 0.08539 0.10136 0.12953 0.13667 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22398 0.97517 1.00931 1.09723 0.91286 1.79439 1.79073 1.80193 0.22778 0.22807 0.22758 0.81884 0.77165 0.91037 0.78962 0.71405 0.95712 1.13239 0.85929 0.95096 0.89526 1.01498 1.14513 1.25625 0.21660 0.33724 0.47309 1.13239 0.85934 0.95768 0.88487 1.23926 1.07899 1.12339 0.47658 0.29322 0.34501 1.13255 0.85911 0.97730 0.86977 1.25743 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0.24063 0.51241 0.24943 0.50904 0.24199 0.47107 0.14048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O O N C C C C C C C C C H H H H H H H H 0.005478 -0.281192 -0.390727 -0.227009 -0.196044 0.076880 0.149717 0.414522 -0.373436 0.178839 -0.486782 0.186005 -0.774324 0.070196 -0.497047 0.282812 0.261932 0.237546 0.236610 0.250445 0.238160 0.248971 0.388449 0.00000 -1.31203106e+00 1.73150672e+00 5.75757280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3349 4.4011 1.4634 5.7125 -88.0287 -82.2718 -96.2306 -1.9405 -1.5083 -6.3613 0.8150 6.5719 -7.3869 -1.9405 -1.5083 -6.3613 -143.0149 22.3285 -5.0851 -14.9125 42.7976 1.2309 -22.1410 14.7184 25.0846 3.6971 -2420.3297 -1702.7760 -208.0741 -13.9441 34.7980 160.0399 -106.4223 41.0165 -5.8694 -701.9401 -464.4495 -365.4695 3.1795 -6.4058 41.9514 0 -1162.5275852 4.401E-9 5.29E-5 0.6059635,4.8860523,-5.4920157,-1.4426813,-1.121377,-4.7294489 C01 [X(C9H8Cl1N1O4)] -1.3120311 1.7315067 0.5757573 @ -0.000038013 0.000026639 -0.000015525 0.000080696 -0.000001444 0.000056756 0.000006978 0.000001509 -0.000057166 0.000004814 -0.000026447 -0.000003832 -0.000013192 -0.000035533 -0.000165511 -0.000021187 0.000030761 -0.000011540 -0.000045099 0.000175778 0.000019137 0.000075866 -0.000044677 -0.000043253 0.000015965 -0.000020298 0.000000270 0.000038156 0.000008580 -0.000016426 0.000073000 -0.000014298 0.000013840 -0.000071392 -0.000019440 -0.000053094 -0.000038090 -0.000054485 -0.000004520 -0.000010472 -0.000080544 0.000262263 -0.000041344 0.000018911 -0.000040432 -0.000023546 -0.000002650 0.000011166 0.000004886 0.000011802 0.000000788 0.000007431 0.000007589 -0.000011302 0.000005877 0.000017586 0.000008148 -0.000000137 -0.000024665 0.000009674 -0.000002805 0.000000364 -0.000001144 0.000000171 0.000008768 0.000028164 -0.000008561 0.000016194 0.000013541 221.5535999999999 AuxInfo=1/0/N:13,15,9,10,7,8,11,14,12,1,6,3,5,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClOOO1O1N2C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s1s6s8;s2s4s7;s10;s3s5s8;s2;s9;s13;s13;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000277830 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5535999999999 0 1 AuxInfo=1/0/N:13,15,9,10,7,8,11,14,12,1,6,3,5,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClOOO1O1N2C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s1s6s8;s2s4s7;s10;s3s5s8;s2;s9;s13;s13;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2148.inp" -scrdir="/scratch/" chk=000277830-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 000277830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000256 0.000062 0.061580 0.015802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.434962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.1459565858 174 404 174 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5535999999999 AuxInfo=1/0/N:13,15,9,10,7,8,11,14,12,1,6,3,5,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClOOO1O1N2C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s1s6s8;s2s4s7;s10;s3s5s8;s2;s9;s13;s13;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474204 0.000000 3.578016 4.837727 0.000000 5.554882 2.328221 3.058465 0.000000 3.540629 4.969142 2.330004 3.151648 0.000000 2.696225 5.004807 4.496571 5.131265 4.556076 0.000000 4.096791 2.394374 3.298833 2.442908 3.406705 2.814647 0.000000 2.796029 3.710649 2.388929 2.920235 2.446992 2.446120 1.422515 0.000000 4.562443 2.748439 4.547715 3.701029 4.660949 2.418240 1.414298 2.451288 0.000000 3.990940 4.163933 5.025899 4.889319 5.118148 1.370812 2.449266 2.821368 1.415525 0.000000 1.826319 4.796096 3.279789 4.327891 3.313763 1.337087 2.404627 1.416263 2.736728 2.333530 0.000000 5.316638 1.391614 3.507738 1.253044 3.626381 4.313690 1.499070 2.521467 2.537788 3.831701 3.788748 0.000000 5.140217 5.126907 6.500211 6.247265 6.595960 2.461833 3.851559 4.331016 2.563202 1.510665 3.696590 5.100985 0.000000 3.082867 4.364179 1.391882 2.706378 1.246441 3.804248 2.578202 1.508007 3.858130 4.326701 2.544969 2.983013 5.834726 0.000000 7.743731 1.484464 5.620627 2.731895 5.744761 6.465986 3.761762 4.947830 4.232364 5.647688 6.155244 2.431591 6.563630 5.286627 0.000000 5.653815 2.375488 5.376898 3.997796 5.503125 3.407368 2.170056 3.438549 1.091701 2.184720 3.828351 2.746071 2.800083 4.743035 3.772904 0.000000 4.972600 6.129626 6.892287 7.037655 6.975898 2.517924 4.597542 4.787814 3.456048 2.148514 3.854219 5.960371 1.100133 6.244652 7.588352 3.854769 0.000000 5.830692 5.184626 7.144496 6.509569 6.951592 3.198458 4.221881 4.852302 2.894427 2.169641 4.350870 5.329507 1.105636 6.329715 6.553791 2.875067 1.792694 0.000000 5.841350 5.167080 6.840139 6.501633 7.235312 3.206897 4.217074 4.856122 2.885446 2.170099 4.359638 5.319009 1.105559 6.352313 6.535953 2.856781 1.793480 1.779993 0.000000 7.913707 2.130690 5.774941 2.720983 5.516638 6.842231 4.108101 5.155280 4.732463 6.123942 6.420525 2.724860 7.111434 5.298753 1.102579 4.381207 8.106555 7.017025 7.226867 0.000000 8.530296 2.058876 6.611790 3.796480 6.746694 6.979539 4.452571 5.755383 4.613921 5.994858 6.851451 3.309377 6.690511 6.259386 1.098366 3.915805 7.764142 6.576201 6.552420 1.817256 0.000000 7.906704 2.131331 5.374520 2.707813 5.858854 6.842969 4.107831 5.152443 4.737543 6.128771 6.418593 2.719261 7.119804 5.313018 1.102555 4.389823 8.111055 7.253119 7.013893 1.798712 1.817414 0.000000 4.168902 5.499319 0.996136 3.454482 2.422153 5.409112 4.162914 3.259547 5.471372 5.981456 4.140577 4.166015 7.467189 1.962580 6.100305 6.271746 7.845188 8.081506 7.829991 6.134022 7.143818 5.776857 0.000000 C9H8ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5535999999999 AuxInfo=1/0/N:13,15,9,10,7,8,11,14,12,1,6,3,5,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClOOO1O1N2C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s1s6s8;s2s4s7;s10;s3s5s8;s2;s9;s13;s13;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6616681 0.4464716 0.2807571 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= 6105 NPrTT= 31214 LenC2= 5483 LenP2D= 18288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.98D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1162.19684996286 -1161.91688375215 0.279966210704 -1162.35125510664 -0.434371354489 -1162.28482656665 0.066428539997 -1162.50152749947 -0.216700932821 -1162.52461620121 -0.023088701746 -1162.52695130381 -0.002335102597 -1162.52738365768 -0.000432353875 -1162.52752206511 -0.000138407421 -1162.52752856120 -0.000006496091 -1162.52752978792 -0.000001226727 -1162.52761868693 -0.000088899008 -1162.52761875932 -0.000000072390 -1162.52761875074 0.000000008582 -1162.52761894858 -0.000000197836 -1162.52761896354 -0.000000014961 -1162.52761896445 -0.000000000914 -1162.52761896450 -0.000000000045 -1162.52761896451 -0.000000000015 -1162.52761896450 0.000000000011 -1162.52761896 20 1.158134872627e+03 -4.901342990771e+03 1.498534542593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594568. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 3.43D+02 7.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 2.10D+02 2.52D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 1.26D+00 1.32D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 9.10D-04 3.60D-03. 59 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 1.72D-07 4.08D-05. 13 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 1.20D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 1.90D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.49D-15 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.185 -7.160 160.109 -0.519 1.482 71.813 275.778 -22.503 320.732 -2.320 12.925 134.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.700S 2018-03-26T02:14:51.000+02:00 -100.71138 -18.83342 -18.81632 -18.78654 -18.77549 -14.03279 -10.05706 -10.05447 -10.01703 -9.98164 -9.97305 -9.96952 -9.96850 -9.94330 -9.90997 -9.19031 -7.01622 -7.00258 -7.00167 -1.03540 -1.02449 -0.95697 -0.94596 -0.91441 -0.79409 -0.78699 -0.72718 -0.69698 -0.66970 -0.61806 -0.60861 -0.57203 -0.53283 -0.50222 -0.48491 -0.47042 -0.44736 -0.42925 -0.42338 -0.42080 -0.41346 -0.41222 -0.39104 -0.38700 -0.38499 -0.36920 -0.36339 -0.35811 -0.34270 -0.32814 -0.30473 -0.28553 -0.28484 -0.27770 -0.27598 -0.25631 -0.25283 -0.24248 -0.23370 -0.12215 -0.07999 -0.06165 -0.02885 -0.02558 0.02246 0.03760 0.06562 0.07497 0.08538 0.10135 0.12952 0.13666 0.13874 0.15512 0.15614 0.17122 0.17364 0.18706 0.19434 0.20595 0.21051 0.22036 0.23107 0.23515 0.23741 0.24520 0.25434 0.26462 0.27455 0.27814 0.28903 0.29822 0.31379 0.31978 0.33166 0.34744 0.35242 0.37136 0.38664 0.39086 0.39917 0.40766 0.42337 0.43056 0.43570 0.45457 0.46835 0.48653 0.49966 0.52196 0.53885 0.57100 0.58914 0.60337 0.60886 0.63788 0.65129 0.65580 0.66233 0.68960 0.72047 0.72832 0.74211 0.74599 0.76102 0.77399 0.79760 0.80884 0.81418 0.84185 0.85473 0.86930 0.89792 0.93630 0.94263 0.96158 0.98724 0.99983 1.03073 1.04840 1.05873 1.08030 1.08889 1.11138 1.14744 1.16041 1.17691 1.19944 1.26062 1.35166 1.43652 1.61915 1.65399 1.70645 1.74277 5.88160 5.90713 5.92102 8.85971 22.24960 22.46941 22.48878 22.49878 22.51607 22.57710 22.61557 22.67086 22.73333 31.50521 41.45107 41.49530 41.51606 41.53601 217.76737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O O N C C C C C C C C C H H H H H H H H 0.005506 -0.281147 -0.390719 -0.226955 -0.196024 0.076959 0.149778 0.414531 -0.373699 0.178804 -0.486762 0.185884 -0.774344 0.070143 -0.497006 0.282951 0.261932 0.237556 0.236614 0.250436 0.238146 0.248971 0.388443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O O N C C C C C C C C C 0.005506 -0.281147 -0.002275 -0.226955 -0.196024 0.076959 0.149778 0.414531 -0.090748 0.178804 -0.486762 0.185884 -0.038241 0.070143 0.240547 0.00000 -1.79053326e+00 1.24654122e+00 5.39044919e-01 1.58185436e+02 -7.15970931e+00 1.60109484e+02 -5.18874823e-01 1.48165176e+00 7.18134009e+01 -56.6792 0.0012 0.0014 0.0017 4.4507 6.1505 6.4842 30.3595 50.5648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.6312 30.3121 50.5465 91.4245 96.0053 113.6026 120.9105 146.0452 162.2543 198.9054 214.6802 221.1662 269.9742 284.3231 338.9703 376.0808 404.5470 444.9400 490.3681 517.9964 562.5221 590.8900 613.0225 697.9132 700.8470 711.0174 715.4095 784.6335 804.0633 885.3905 930.6507 943.5237 999.4623 1001.9755 1050.6365 1076.6773 1115.7325 1150.5346 1160.3622 1201.3029 1255.5412 1305.7620 1320.7118 1341.6878 1395.1069 1422.2965 1426.3220 1453.3776 1462.1837 1462.6635 1467.7310 1532.7398 1576.9819 1628.4907 1655.3664 2989.9829 3009.6013 3068.2457 3113.5706 3124.8236 3157.0053 3189.4109 3511.3225 1.0166 7.6425 7.9169 1.5437 2.5646 4.8350 3.7011 10.1203 6.1620 4.2593 5.0707 6.5093 4.2279 9.2514 5.5483 7.5666 7.1846 6.7186 3.2669 8.3343 4.3369 1.5496 4.1672 5.7510 7.1185 5.3252 9.2996 6.5918 7.5094 7.0762 1.3620 7.8696 1.7601 4.2865 1.5915 3.2458 1.2637 1.4758 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