Gaussian 09 GINC-KIMIK2064 CBGUSER 000225080 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.13009999999997 0 1 AuxInfo=1/0/N:11,10,8,7,9,6,5,3,4,2,1/CRV:1.2,5.3,6.1,9.1,10.1,11.3/rA:19S3O1OO1NN1CCC3CC2HHHHHHHH/rB:s1;;;;;s5;s1s7;s3s4s7;s1;s6s10;s7;s8;s8;s10;s10;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19675.inp" -scrdir="/scratch/" chk=000225080.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 (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 1 1 1 3 3 4 5 5 5 6 7 7 7 8 8 10 10 10 2 8 10 9 19 9 7 17 18 11 8 9 12 13 14 11 15 16 1.4793 1.8352 1.8608 1.3744 0.9985 1.2057 1.4765 1.0161 1.0192 1.1574 1.5234 1.5403 1.1373 1.1091 1.1048 1.4302 1.1106 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 9 7 7 17 5 5 5 8 8 9 1 1 1 7 7 13 3 3 4 1 1 1 11 11 15 1 1 1 3 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 10 10 19 17 18 18 8 9 12 9 12 12 7 13 14 13 14 14 4 7 7 11 15 16 15 16 16 106.2774 104.9917 97.133 113.175 112.192 111.3931 107.7639 110.3645 111.6271 107.6585 111.0893 109.3979 106.5513 108.0856 112.4575 108.9991 109.1247 112.5179 105.7155 120.6079 110.8658 128.524 108.5985 111.5589 107.4364 112.5903 112.156 104.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 6 6 11 11 10 10 3 3 -1 -2 179.3595 estimate D2E/DX2|estimate D2E/DX2 179.7949 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 2 2 2 10 10 10 2 2 2 8 8 8 19 19 17 17 17 18 18 18 5 5 5 9 9 9 12 12 12 5 5 8 8 12 12 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 13 14 7 13 14 11 15 16 11 15 16 4 7 8 9 12 8 9 12 1 13 14 1 13 14 1 13 14 3 4 3 4 3 4 56.7707 -63.7547 179.3544 164.7169 44.1914 -72.6995 173.8735 49.2106 -64.6087 64.851 -59.8119 -173.6312 3.1835 -176.3042 -59.7197 64.3393 -179.0571 179.37 -56.5711 60.0326 -173.2415 -50.6552 66.3522 62.3903 -175.0234 -58.016 -54.9641 67.6222 -175.3704 -157.9693 22.5942 -34.3192 146.2443 84.7566 -94.6799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3508 LenP2D= 11919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.25D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00309 0.00363 0.00592 0.01633 0.02001 0.03123 0.03348 0.03880 0.04465 0.05441 0.05710 0.05972 0.06510 0.06938 0.07535 0.07946 0.08769 0.09075 0.11386 0.12272 0.13064 0.14727 0.15955 0.16155 0.16384 0.16896 0.18202 0.18933 0.21178 0.23638 0.25227 0.26493 0.28197 0.29158 0.30227 0.31371 0.32319 0.32631 0.32899 0.33381 0.37493 0.41456 0.44520 0.45072 0.47712 0.48765 0.49844 0.54511 1.00879 1.31368 RFO step: Lambda=-1.45206719D-07. 1 2 3 0.00198302 0.00000303 0.00000000 0.00000269 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.15595 3.74644 3.78377 2.64394 1.88096 2.36167 2.78335 1.94392 1.93930 2.26135 2.89681 2.90023 2.12046 2.08021 2.07896 2.73364 2.10344 2.08026 1.77826 1.78747 1.66866 1.91658 1.96680 1.96157 1.92174 1.94842 1.97199 1.87778 1.93156 1.83598 1.89125 1.85316 1.84932 1.81529 2.00042 1.97335 1.95434 2.14219 1.95018 2.19080 1.94193 1.75886 1.79926 1.97365 1.99034 1.97714 3.10107 3.14524 -0.42039 -2.55456 1.66572 1.39423 -0.73994 -2.80284 3.13601 1.03895 -1.00683 1.32950 -0.76755 -2.81334 0.01981 -3.11642 -1.46375 0.72671 2.81352 2.63575 -1.45698 0.62983 -1.41599 0.61912 2.88763 2.65456 -1.59352 0.67499 0.61552 2.65063 -1.36404 3.11911 -0.01693 -0.96456 2.18258 1.04007 -2.09597 0.00004 0.00004 -0.00006 -0.00009 0.00000 -0.00003 0.00004 0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00008 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00008 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00003 -0.00009 0.00004 0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00010 0.00030 -0.00022 -0.00017 0.00003 0.00002 -0.00015 -0.00002 -0.00004 -0.00003 0.00014 0.00018 -0.00029 0.00003 -0.00002 0.00001 0.00013 0.00004 0.00027 -0.00025 -0.00010 0.00021 -0.00012 -0.00006 0.00022 -0.00008 0.00005 0.00009 -0.00076 0.00025 0.00051 -0.00006 0.00016 0.00009 -0.00003 0.00012 -0.00023 0.00011 -0.00005 -0.00005 0.00033 -0.00020 -0.00008 0.00013 -0.00011 -0.00007 -0.00004 0.00046 0.00038 0.00037 0.00053 0.00014 0.00013 0.00028 0.00017 -0.00002 0.00015 -0.00005 -0.00023 -0.00006 -0.00022 -0.00085 -0.00129 -0.00233 -0.00160 -0.00144 -0.00248 -0.00176 0.00039 0.00052 0.00027 0.00097 0.00110 0.00085 0.00061 0.00074 0.00049 -0.00118 -0.00184 -0.00185 -0.00251 -0.00167 -0.00233 0.00000 0.00005 -0.00033 -0.00021 -0.00004 0.00001 0.00022 0.00006 0.00005 0.00000 0.00022 -0.00006 -0.00020 0.00001 0.00003 -0.00008 -0.00006 0.00000 -0.00021 0.00012 -0.00019 0.00002 0.00001 0.00002 0.00001 -0.00007 -0.00030 0.00012 -0.00018 0.00013 0.00037 -0.00014 -0.00015 0.00005 -0.00021 0.00022 0.00021 0.00015 0.00005 -0.00020 0.00015 0.00003 0.00009 -0.00019 0.00008 -0.00012 -0.00020 -0.00007 0.00007 0.00047 0.00027 0.00011 0.00051 0.00031 0.00159 0.00174 0.00182 0.00184 0.00199 0.00207 -0.00015 -0.00048 -0.00126 -0.00180 -0.00145 -0.00130 -0.00184 -0.00149 -0.00016 -0.00055 -0.00023 0.00044 0.00004 0.00036 0.00002 -0.00037 -0.00006 -0.00122 -0.00157 -0.00169 -0.00204 -0.00143 -0.00177 0.00010 0.00035 -0.00055 -0.00038 -0.00001 0.00003 0.00007 0.00004 0.00001 -0.00003 0.00036 0.00013 -0.00049 0.00004 0.00002 -0.00006 0.00007 0.00004 0.00006 -0.00014 -0.00029 0.00024 -0.00011 -0.00004 0.00024 -0.00015 -0.00025 0.00021 -0.00094 0.00038 0.00088 -0.00021 0.00001 0.00013 -0.00024 0.00034 -0.00002 0.00026 -0.00001 -0.00025 0.00047 -0.00017 0.00000 -0.00006 -0.00003 -0.00018 -0.00024 0.00039 0.00045 0.00084 0.00080 0.00025 0.00064 0.00060 0.00176 0.00172 0.00198 0.00180 0.00175 0.00201 -0.00037 -0.00134 -0.00255 -0.00413 -0.00305 -0.00275 -0.00432 -0.00324 0.00024 -0.00003 0.00004 0.00141 0.00114 0.00121 0.00063 0.00036 0.00043 -0.00240 -0.00341 -0.00354 -0.00455 -0.00310 -0.00410 3.15605 3.74679 3.78322 2.64356 1.88096 2.36169 2.78342 1.94397 1.93931 2.26132 2.89717 2.90036 2.11997 2.08025 2.07898 2.73358 2.10351 2.08029 1.77832 1.78733 1.66837 1.91682 1.96669 1.96153 1.92197 1.94827 1.97174 1.87799 1.93062 1.83636 1.89212 1.85295 1.84932 1.81542 2.00018 1.97369 1.95432 2.14245 1.95017 2.19055 1.94241 1.75869 1.79926 1.97359 1.99031 1.97695 3.10082 3.14564 -0.41994 -2.55372 1.66653 1.39448 -0.73931 -2.80224 3.13777 1.04067 -1.00486 1.33130 -0.76580 -2.81133 0.01943 -3.11776 -1.46630 0.72258 2.81047 2.63300 -1.46130 0.62659 -1.41575 0.61909 2.88767 2.65597 -1.59237 0.67620 0.61615 2.65100 -1.36362 3.11671 -0.02034 -0.96810 2.17803 1.03698 -2.10007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000028 0.009293 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.076532e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 5 5 5 6 7 7 7 8 8 10 10 10 2 8 10 9 19 9 7 17 18 11 8 9 12 13 14 11 15 16 1.6701 1.9825 2.0023 1.3991 0.9954 1.2497 1.4729 1.0287 1.0262 1.1967 1.5329 1.5347 1.1221 1.1008 1.1001 1.4466 1.1131 1.1008 -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 = 0.0|-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 2 2 8 9 7 7 17 5 5 5 8 8 9 1 1 1 7 7 13 3 3 4 1 1 1 11 11 15 1 1 1 3 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 10 10 19 17 18 18 8 9 12 9 12 12 7 13 14 13 14 14 4 7 7 11 15 16 15 16 16 101.8868 102.4145 95.6071 109.8121 112.6895 112.3897 110.1074 111.6361 112.9866 107.5891 110.6703 105.1937 108.3604 106.1784 105.9581 104.0086 114.6155 113.0649 111.9753 122.7385 111.737 125.5236 111.2645 100.7754 103.0899 113.0815 114.0381 113.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 6 11 10 3 -1 177.6781 -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 2 2 2 10 10 10 2 2 2 8 8 8 19 19 17 17 17 18 18 18 5 5 5 9 9 9 12 12 12 5 5 8 8 12 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 13 14 7 13 14 11 15 16 11 15 16 4 7 8 9 12 8 9 12 1 13 14 1 13 14 1 13 14 3 4 3 4 3 -24.0865 -146.3658 95.439 79.8836 -42.3957 -160.5909 179.6799 59.5277 -57.6872 76.1746 -43.9776 -161.1925 1.1348 -178.5578 -83.8666 41.6374 161.2029 151.0173 -83.4788 36.0867 -81.1302 35.4729 165.4489 152.0952 -91.3017 38.6743 35.2669 151.87 -78.154 178.7121 -0.9702 -55.265 125.0527 59.5918 -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 0 168.13009999999997 AuxInfo=1/0/N:11,10,8,7,9,6,5,3,4,2,1/CRV:1.2,5.3,6.1,9.1,10.1,11.3/rA:19S3O1OO1NN1CCC3CC2HHHHHHHH/rB:s1;;;;;s5;s1s7;s3s4s7;s1;s6s10;s7;s8;s8;s10;s10;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.479284 0.000000 2.488090 3.192554 0.000000 4.324252 4.756735 2.242840 0.000000 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74119 1.22710 0.98039 1.00334 1.16033 0.70983 1.79311 1.80594 1.79454 0.21089 0.20851 0.21011 0.64486 0.81418 0.66153 0.40074 0.60127 0.13368 1.13255 0.85914 0.95324 1.05863 1.19515 1.23242 0.96404 0.48775 0.49329 0.31130 1.13231 0.85942 0.94917 0.87362 1.19390 1.01930 1.25782 0.39013 0.25019 0.50797 1.13247 0.85920 0.97671 0.82364 1.11346 1.27288 1.02116 0.23635 0.39705 0.35626 1.15936 0.83105 0.84217 0.78222 0.95955 1.16790 0.94172 0.19820 0.51208 0.13569 1.16036 0.82965 0.94901 0.72788 0.82710 0.84479 1.06909 0.20584 0.20590 0.15757 1.17432 0.81414 0.72592 0.58961 0.84631 0.83031 0.92751 0.03021 0.07311 0.19743 1.17423 0.81407 0.71762 0.76825 0.85482 0.93557 0.90614 0.09168 0.28062 0.16984 1.17464 0.81390 0.81358 0.21308 0.82705 0.90494 0.72056 0.07348 0.10979 0.16348 1.17418 0.81413 0.71514 0.76965 0.91070 0.95192 0.86744 0.15856 0.23436 0.10290 1.17454 0.81389 0.77986 0.28211 0.81005 0.81260 0.94390 0.20323 0.18895 0.10012 0.49230 0.20291 0.49983 0.18547 0.50387 0.22115 0.49312 0.20277 0.49364 0.19845 0.50729 0.22726 0.50277 0.20191 0.46213 0.14149 -0.4472 -0.5495 0.2455 0.7498 -74.2602 -68.3281 -86.4554 1.1562 -7.9429 3.9737 2.0877 8.0198 -10.1075 1.1562 -7.9429 3.9737 50.4391 -57.3287 5.1579 18.0060 18.1797 -30.4813 -27.7488 -10.9122 -5.3513 -0.3706 -1880.5036 -392.8918 -661.9075 -160.7738 -172.2025 7.4533 -17.2491 -148.2786 -2.1881 -392.3911 -438.4549 -162.5325 4.9422 -14.5037 -28.3277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.13009999999997 AuxInfo=1/0/N:11,10,8,7,9,6,5,3,4,2,1/CRV:1.2,5.3,6.1,9.1,10.1,11.3/rA:19S3O1OO1NN1CCC3CC2HHHHHHHH/rB:s1;;;;;s5;s1s7;s3s4s7;s1;s6s10;s7;s8;s8;s10;s10;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.670054 0.000000 4.410212 4.350770 0.000000 5.257057 5.194579 2.326071 0.000000 3.406502 3.419864 3.736027 2.856302 0.000000 3.833527 5.259364 6.987790 6.943916 4.816937 0.000000 2.823797 2.833333 2.429694 2.479145 1.472883 5.144486 0.000000 1.982532 2.843146 2.889776 3.552246 2.486805 4.159447 1.532923 0.000000 4.173846 4.125938 1.399114 1.249741 2.508049 6.333249 1.534737 2.523129 0.000000 2.002287 2.869845 5.646135 5.710048 3.129189 2.642692 3.448942 2.952167 4.939457 0.000000 2.864035 4.147734 6.301471 6.298781 3.938222 1.196652 4.277713 3.441056 5.612740 1.446580 0.000000 2.663196 2.051072 2.685628 3.176425 2.104126 5.676845 1.122097 2.123809 2.167817 3.577252 4.673615 0.000000 2.518375 3.685601 3.637833 3.858714 2.658575 3.382621 2.228755 1.100801 3.089621 2.851387 2.891239 3.051087 0.000000 2.489309 3.295999 2.471853 3.787510 3.444812 4.865939 2.209422 1.100137 2.663721 3.885622 4.273897 2.616438 1.824395 0.000000 2.466068 2.940907 5.194371 4.893703 2.144233 3.239670 2.818467 2.786250 4.276440 1.113092 2.143380 3.058632 2.712253 3.853591 0.000000 2.493865 2.958992 6.438898 6.567180 3.891558 3.264364 4.244035 3.876501 5.774248 1.100825 2.145168 4.128677 3.915232 4.744065 1.849162 0.000000 4.166570 4.397678 3.980712 2.608729 1.028680 4.901232 2.096771 2.927598 2.643617 3.724162 4.221787 2.974146 2.782833 3.822862 2.743307 4.585512 0.000000 3.983006 3.577278 4.167898 3.133638 1.026232 5.602584 2.091417 3.346071 2.942617 3.650716 4.644653 2.292743 3.655179 4.244313 2.611303 4.189404 1.684390 0.000000 5.400178 5.316894 0.995363 2.415155 4.471870 7.827187 3.300129 3.811109 1.972889 6.593516 7.198099 3.591059 4.447042 3.344516 6.091635 7.407247 4.569518 4.842228 0.000000 1.4739015 0.5272296 0.4630764 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3457 LenP2D= 11800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.82D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -927.282501091964 -926.807683177158 0.474817914806 -927.412482109114 -0.604798931956 -927.605376755125 -0.192894646010 -927.680718818886 -0.075342063761 -927.683738685388 -0.003019866502 -927.687611206796 -0.003872521408 -927.688059518738 -0.000448311941 -927.688097742130 -0.000038223392 -927.688102198375 -0.000004456245 -927.688103976828 -0.000001778453 -927.688108413956 -0.000004437128 -927.688108353015 0.000000060941 -927.688108461440 -0.000000108425 -927.688108554269 -0.000000092830 -927.688108559461 -0.000000005191 -927.688108560014 -0.000000000553 -927.688108560135 -0.000000000122 -927.688108560155 -0.000000000020 -927.688108560 19 9.254998515687e+02 -3.652044029701e+03 1.065988161221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75924247e-01 -2.16203786e-01 9.65890305e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.038423690 -0.088790526 0.113726623 -0.028512843 0.064956125 -0.157125665 0.010852143 -0.021267791 -0.004858126 -0.065327715 -0.013356286 0.012798572 0.005307827 -0.000622707 -0.007138878 0.009393315 -0.023053469 0.080162929 -0.014996497 0.007651278 -0.008521886 -0.014398751 0.024761815 0.027631071 0.037555037 0.015816794 -0.008870299 0.035713264 0.025163174 -0.002854574 0.001087400 0.022017675 -0.061478189 0.003454781 -0.004816757 0.014434170 0.000908738 -0.002913834 -0.007470423 -0.000807527 -0.004698755 -0.002007954 -0.005918149 -0.002140393 0.002235051 -0.006849891 -0.004007596 0.003034783 0.002995687 -0.001256481 0.011811590 -0.007309741 0.002875165 -0.006109763 -0.001570769 0.003682569 0.000600966 0.157125665 0.036255122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -927.755131758035 -927.755179543283 -0.000047785248 -927.755178858597 0.000000684686 -927.755179760047 -0.000000901450 -927.755239061853 -0.000059301805 -927.755238247640 0.000000814213 -927.755239167769 -0.000000920129 -927.755239276043 -0.000000108274 -927.755239319629 -0.000000043586 -927.755239322513 -0.000000002884 -927.755239322662 -0.000000000149 -927.755239322667 -0.000000000005 -927.755239322682 -0.000000000015 -927.755239323 13 9.242532478749e+02 -3.584615822900e+03 1.033257455710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 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 -88.209618 -18.832677 -18.790492 -18.759976 -14.033737 -14.012983 -10.058115 -9.977380 -9.969128 -9.968904 -9.958431 -7.805909 -5.826518 -5.824452 -5.818949 -1.039069 -0.960183 -0.908809 -0.854573 -0.845329 -0.744499 -0.719389 -0.657153 -0.598956 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0.21191 -0.13904 -0.01072 -0.63487 -0.86071 -0.44570 -0.70270 -1.06304 0.33502 0.04342 -0.91657 0.29990 -0.51034 0.36260 -0.20614 -0.70249 -0.33321 0.15993 -0.15450 -0.19819 -0.50434 -0.50773 0.01278 -0.16791 -0.03004 0.18887 0.36828 -0.00160 0.02227 -0.02182 -0.03136 -0.00206 0.00732 -0.06476 -0.06547 -0.03543 -0.01388 -0.00082 -0.01154 -0.00887 -0.00249 -0.00695 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74122 1.22706 0.98138 1.00367 1.14149 0.79895 1.79976 1.79696 1.79230 0.21022 0.21090 0.21055 0.71971 0.68114 0.63132 0.57187 0.54519 0.26566 1.13286 0.85898 0.97579 1.03300 1.16437 1.21490 0.87159 0.48146 0.52530 0.33942 1.13236 0.85939 0.95363 0.88610 1.14782 1.04190 1.25704 0.37015 0.26602 0.50080 1.13255 0.85914 0.97890 0.84935 1.11299 1.23892 1.02004 0.26763 0.41401 0.35244 1.15933 0.83114 0.83283 0.78117 1.19280 0.91665 0.96492 0.53966 0.19547 0.18628 1.16046 0.82960 0.95665 0.75208 0.86110 0.80705 1.03038 0.21434 0.22223 0.17101 1.17430 0.81415 0.72884 0.57771 0.84706 0.79400 0.97442 0.05010 -0.00677 0.21754 1.17442 0.81405 0.72430 0.78447 0.77940 0.95001 0.88372 0.12816 0.26354 0.16992 1.17471 0.81388 0.81187 0.23987 0.90077 0.78785 0.72556 0.12278 0.10307 0.16611 1.17432 0.81410 0.72075 0.79083 0.98974 0.80771 0.86126 0.21616 0.16037 0.10815 1.17463 0.81398 0.78654 0.30396 0.80209 0.79533 0.91963 0.18276 0.21557 0.09861 0.48634 0.17253 0.50480 0.21205 0.50555 0.18574 0.47609 0.14975 0.49879 0.20215 0.49464 0.20886 0.49742 0.19566 0.47066 0.13934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N C C C C C H H H H H H H H 0.670644 -0.597664 -0.415208 -0.225982 -0.600244 -0.004897 -0.171338 -0.671984 0.153543 -0.643388 -0.093099 0.341132 0.283150 0.308712 0.374156 0.299053 0.296497 0.306921 0.389996 0.00000 -8.73659296e-01 -3.25502171e-01 -8.98890951e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2206 -0.8273 -0.2285 2.3807 -78.0304 -64.3663 -88.3325 2.8152 -4.7655 -6.5818 -1.1207 12.5434 -11.4228 2.8152 -4.7655 -6.5818 6.1485 -51.6987 -19.4153 -23.3137 -48.7752 -49.8287 -35.6855 -27.0619 -11.3614 -13.6651 -2055.3931 -561.0442 -712.4377 -138.2292 -141.0160 -219.2302 -124.9713 -162.4896 -146.3086 -323.1569 -508.2537 -214.9525 -87.9836 -58.9167 -133.0323 0 -927.7552393 7.738E-9 4.705E-5 -0.8331792,9.3257291,-8.4925498,2.0930146,-3.5430236,-4.8934181 C01 [X(C5H8N2O3S1)] -0.8736593 -0.3255022 -0.0898891 @ 0.000054943 0.000069058 -0.000019432 -0.000020766 -0.000004544 -0.000033770 -0.000001650 0.000100422 0.000030330 0.000043776 0.000009777 0.000004403 0.000056809 0.000036339 0.000041750 0.000004609 -0.000015039 -0.000023053 -0.000044297 -0.000001943 -0.000192426 -0.000035583 -0.000070317 0.000082941 -0.000024993 -0.000114174 0.000010595 0.000039822 -0.000108470 0.000042260 -0.000036296 0.000047494 -0.000016184 0.000010070 0.000034368 0.000079803 -0.000016541 0.000022100 0.000006859 0.000010025 -0.000003809 0.000005302 -0.000007608 -0.000001081 0.000006772 -0.000012060 0.000011708 -0.000019492 -0.000023921 -0.000001670 0.000019252 -0.000003119 0.000003274 -0.000030300 0.000006779 -0.000013494 0.000004389 168.13009999999997 AuxInfo=1/0/N:11,10,8,7,9,6,5,3,4,2,1/CRV:1.2,5.3,6.1,9.1,10.1,11.3/rA:19S3O1OO1NN1CCC3CC2HHHHHHHH/rB:s1;;;;;s5;s1s7;s3s4s7;s1;s6s10;s7;s8;s8;s10;s10;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225080 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.13009999999997 0 1 AuxInfo=1/0/N:11,10,8,7,9,6,5,3,4,2,1/CRV:1.2,5.3,6.1,9.1,10.1,11.3/rA:19S3O1OO1NN1CCC3CC2HHHHHHHH/rB:s1;;;;;s5;s1s7;s3s4s7;s1;s6s10;s7;s8;s8;s10;s10;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20942.inp" -scrdir="/scratch/" chk=000225080-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 (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| 0.000170 0.000060 0.021128 0.007218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.190505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.3498365754 134 308 134 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.13009999999997 AuxInfo=1/0/N:11,10,8,7,9,6,5,3,4,2,1/CRV:1.2,5.3,6.1,9.1,10.1,11.3/rA:19S3O1OO1NN1CCC3CC2HHHHHHHH/rB:s1;;;;;s5;s1s7;s3s4s7;s1;s6s10;s7;s8;s8;s10;s10;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.670055 0.000000 4.410213 4.350770 0.000000 5.257058 5.194579 2.326070 0.000000 3.406503 3.419865 3.736027 2.856302 0.000000 3.833527 5.259364 6.987790 6.943916 4.816938 0.000000 2.823797 2.833333 2.429694 2.479146 1.472883 5.144486 0.000000 1.982533 2.843147 2.889776 3.552246 2.486806 4.159447 1.532923 0.000000 4.173847 4.125938 1.399114 1.249741 2.508050 6.333250 1.534738 2.523129 0.000000 2.002287 2.869845 5.646135 5.710048 3.129190 2.642692 3.448942 2.952168 4.939457 0.000000 2.864034 4.147734 6.301471 6.298781 3.938222 1.196653 4.277712 3.441056 5.612740 1.446580 0.000000 2.663196 2.051073 2.685628 3.176425 2.104126 5.676845 1.122096 2.123809 2.167817 3.577252 4.673615 0.000000 2.518375 3.685601 3.637833 3.858714 2.658576 3.382621 2.228755 1.100801 3.089622 2.851388 2.891239 3.051087 0.000000 2.489309 3.296000 2.471853 3.787510 3.444813 4.865940 2.209423 1.100137 2.663722 3.885622 4.273897 2.616439 1.824395 0.000000 2.466069 2.940908 5.194371 4.893703 2.144233 3.239670 2.818467 2.786251 4.276440 1.113092 2.143380 3.058633 2.712253 3.853592 0.000000 2.493865 2.958993 6.438899 6.567181 3.891559 3.264365 4.244035 3.876502 5.774248 1.100825 2.145168 4.128678 3.915233 4.744066 1.849163 0.000000 4.166570 4.397678 3.980712 2.608729 1.028680 4.901233 2.096771 2.927598 2.643617 3.724162 4.221786 2.974145 2.782833 3.822862 2.743307 4.585512 0.000000 3.983006 3.577278 4.167897 3.133638 1.026231 5.602585 2.091416 3.346070 2.942616 3.650716 4.644652 2.292743 3.655179 4.244313 2.611303 4.189405 1.684390 0.000000 5.400178 5.316894 0.995362 2.415155 4.471870 7.827187 3.300129 3.811109 1.972889 6.593516 7.198098 3.591059 4.447042 3.344515 6.091635 7.407248 4.569518 4.842228 0.000000 C5H8N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.13009999999997 AuxInfo=1/0/N:11,10,8,7,9,6,5,3,4,2,1/CRV:1.2,5.3,6.1,9.1,10.1,11.3/rA:19S3O1OO1NN1CCC3CC2HHHHHHHH/rB:s1;;;;;s5;s1s7;s3s4s7;s1;s6s10;s7;s8;s8;s10;s10;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.4739013 0.5272295 0.4630764 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= 3741 NPrTT= 18782 LenC2= 3457 LenP2D= 11800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.82D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -927.310967912866 -926.306559676954 1.004408235912 -927.074436920587 -0.767877243633 -926.023771444836 1.050665475752 -927.741151602051 -1.717380157216 -927.751331211508 -0.010179609457 -927.749940218345 0.001390993163 -927.752783519109 -0.002843300764 -927.754490560158 -0.001707041048 -927.755319078669 -0.000828518512 -927.755340283646 -0.000021204977 -927.755361343929 -0.000021060283 -927.755362060314 -0.000000716386 -927.755274287588 0.000087772727 -927.755274305833 -0.000000018245 -927.755274175493 0.000000130340 -927.755274376605 -0.000000201112 -927.755274378953 -0.000000002349 -927.755274379231 -0.000000000278 -927.755274379303 -0.000000000072 -927.755274379316 -0.000000000014 -927.755274379303 0.000000000014 -927.755274379 22 9.242530947253e+02 -3.584615671809e+03 1.033257466129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146440. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.75D-15 1.67D-09 XBig12= 2.61D+02 7.15D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.75D-15 1.67D-09 XBig12= 1.62D+02 3.21D+00. 57 vectors produced by pass 2 Test12= 6.75D-15 1.67D-09 XBig12= 7.09D-01 1.55D-01. 57 vectors produced by pass 3 Test12= 6.75D-15 1.67D-09 XBig12= 6.66D-04 3.92D-03. 44 vectors produced by pass 4 Test12= 6.75D-15 1.67D-09 XBig12= 9.43D-08 4.26D-05. 7 vectors produced by pass 5 Test12= 6.75D-15 1.67D-09 XBig12= 1.55D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 6.75D-15 1.67D-09 XBig12= 2.99D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.01D-15 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.832 -9.881 98.778 -0.282 6.434 80.095 210.929 -36.401 252.160 -16.881 43.063 168.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.400S 2017-12-10T13:12:43.000+01:00 -88.20962 -18.83267 -18.79049 -18.75998 -14.03374 -14.01298 -10.05811 -9.97738 -9.96913 -9.96891 -9.95844 -7.80591 -5.82652 -5.82446 -5.81895 -1.03907 -0.96018 -0.90881 -0.85457 -0.84533 -0.74450 -0.71939 -0.65715 -0.59895 -0.56051 -0.49965 -0.48812 -0.47270 -0.44981 -0.43963 -0.42866 -0.42020 -0.40680 -0.38450 -0.37630 -0.36323 -0.33990 -0.33525 -0.32088 -0.31445 -0.30750 -0.29839 -0.25740 -0.23274 -0.22932 -0.21402 -0.09042 -0.07643 -0.04776 -0.04142 -0.02767 0.01777 0.02984 0.04366 0.07416 0.09850 0.10890 0.11574 0.12207 0.13018 0.15892 0.16839 0.18710 0.18809 0.20260 0.21526 0.24244 0.25287 0.26612 0.27689 0.28635 0.31750 0.33033 0.34501 0.35047 0.36745 0.38120 0.40300 0.41817 0.43032 0.44813 0.45857 0.46978 0.49659 0.51116 0.55310 0.57274 0.58808 0.59618 0.61108 0.63129 0.64990 0.65166 0.68948 0.71641 0.72247 0.77276 0.77639 0.79519 0.81706 0.82442 0.85379 0.90068 0.93312 0.93714 0.95621 0.99651 1.01684 1.07291 1.10583 1.12476 1.17781 1.20229 1.24945 1.30044 1.44184 1.48366 1.54719 1.66335 5.05945 5.10183 5.13184 7.37703 22.36022 22.39900 22.53824 22.59901 22.62195 31.44727 31.46282 41.41403 41.42836 41.50475 191.61474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N C C C C C H H H H H H H H 0.670634 -0.597627 -0.415208 -0.226024 -0.600193 -0.004886 -0.171650 -0.671978 0.153628 -0.643349 -0.093104 0.341201 0.283188 0.308710 0.374171 0.299054 0.296511 0.306932 0.389991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O N N C C C C C 0.670634 -0.597627 -0.025217 -0.226024 0.003250 -0.004886 0.169550 -0.080080 0.153628 0.029876 -0.093104 0.00000 -9.35636758e-01 -1.88450316e-02 -3.62854586e-02 1.27831976e+02 -9.88134960e+00 9.87784502e+01 -2.82024189e-01 6.43429725e+00 8.00946957e+01 -0.0024 -0.0020 -0.0013 4.3931 8.5793 15.3221 39.0135 48.5195 63.5354 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 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 38.9681 48.5163 63.5072 100.6344 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